<?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">4.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s7p6d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s4p3d2f1g 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="83">Rh P P O C N C H C C H C H C C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H C C C C C C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="83">1 2 2 3 4 5 4 6 4 4 6 4 6 4 4 6 6 4 4 6 6 6 4 6 6 6 4 6 6 6 4 4 6 6 6 4 6 6 6 4 6 6 6 4 4 6 6 6 4 6 6 6 4 6 6 6 4 4 6 6 6 4 6 6 6 4 6 6 6 4 6 4 4 4 4 4 4 6 6 6 6 6 6</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">Rh</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Rh</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Rh"
                        id="a1"
                        x3="0.025336"
                        y3="0.069032"
                        z3="-0.239313"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.318213"
                        y3="-0.416423"
                        z3="0.214698"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.312133"
                        y3="-0.214266"
                        z3="0.006972"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.015575"
                        y3="0.116625"
                        z3="-3.338375"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.272406"
                        y3="-4.880472"
                        z3="-0.19226"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.109809"
                        y3="-2.118443"
                        z3="-0.257175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.190432"
                        y3="-2.154556"
                        z3="0.451297"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.078899"
                        y3="-2.749375"
                        z3="0.685012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.018219"
                        y3="-2.832671"
                        z3="0.110144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.909255"
                        y3="-4.262818"
                        z3="0.129538"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.789266"
                        y3="-4.845291"
                        z3="0.410024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.40676"
                        y3="-4.115414"
                        z3="-0.534916"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.364981"
                        y3="-4.580186"
                        z3="-0.770436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.273236"
                        y3="-2.734433"
                        z3="-0.547572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.444375"
                        y3="-1.843431"
                        z3="-0.8579"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.396381"
                        y3="-2.357437"
                        z3="-0.649313"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.456693"
                        y3="-1.605575"
                        z3="-1.937212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.506992"
                        y3="-0.130083"
                        z3="-1.265874"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.304177"
                        y3="1.268395"
                        z3="-1.841159"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.289369"
                        y3="1.406216"
                        z3="-2.236822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.001758"
                        y3="1.436005"
                        z3="-2.678223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.476415"
                        y3="2.069243"
                        z3="-1.108851"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.130967"
                        y3="-1.176138"
                        z3="-2.316222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.47176"
                        y3="-2.18066"
                        z3="-2.030019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.603469"
                        y3="-0.922662"
                        z3="-3.279015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.049895"
                        y3="-1.249982"
                        z3="-2.494085"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.981107"
                        y3="-0.337806"
                        z3="-0.929704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.393296"
                        y3="0.441329"
                        z3="-0.274626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.568991"
                        y3="-0.307207"
                        z3="-1.862246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.171618"
                        y3="-1.318442"
                        z3="-0.469424"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.10484"
                        y3="0.301827"
                        z3="1.79672"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.059648"
                        y3="0.247776"
                        z3="2.909724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.254762"
                        y3="0.977579"
                        z3="2.75963"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.541296"
                        y3="0.484367"
                        z3="3.872126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.607206"
                        y3="-0.751939"
                        z3="3.001706"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.285297"
                        y3="-0.553642"
                        z3="2.262417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.978459"
                        y3="-1.590303"
                        z3="2.463465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.670991"
                        y3="-0.145636"
                        z3="3.210724"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.127957"
                        y3="-0.575996"
                        z3="1.563523"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.536896"
                        y3="1.750542"
                        z3="1.588232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.396662"
                        y3="1.84817"
                        z3="0.910756"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.843486"
                        y3="2.189826"
                        z3="2.551621"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.720131"
                        y3="2.375145"
                        z3="1.194647"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-3.543938"
                        y3="0.897096"
                        z3="-0.916561"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-4.855185"
                        y3="0.190155"
                        z3="-1.260532"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.699047"
                        y3="-0.702157"
                        z3="-1.88382"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.484328"
                        y3="0.875781"
                        z3="-1.850413"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.445736"
                        y3="-0.10565"
                        z3="-0.386698"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-2.875904"
                        y3="1.306672"
                        z3="-2.228255"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.960678"
                        y3="1.891247"
                        z3="-2.061834"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.569101"
                        y3="1.940246"
                        z3="-2.80329"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.630591"
                        y3="0.446159"
                        z3="-2.867434"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-3.807954"
                        y3="2.159929"
                        z3="-0.099165"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.38365"
                        y3="1.966107"
                        z3="0.816378"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.398459"
                        y3="2.867477"
                        z3="-0.702285"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.875098"
                        y3="2.674897"
                        z3="0.17935"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-2.907339"
                        y3="-0.570212"
                        z3="1.77771"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-4.413176"
                        y3="-0.81245"
                        z3="1.847533"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.00349"
                        y3="0.094326"
                        z3="1.659636"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.67317"
                        y3="-1.153124"
                        z3="2.862394"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.751531"
                        y3="-1.597891"
                        z3="1.155501"/>
                  <atom elementType="C"
                        id="a62"
                        x3="-2.522381"
                        y3="0.58277"
                        z3="2.702772"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.433507"
                        y3="0.632282"
                        z3="2.839438"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-2.964593"
                        y3="0.41259"
                        z3="3.697042"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.864485"
                        y3="1.567295"
                        z3="2.357092"/>
                  <atom elementType="C"
                        id="a66"
                        x3="-2.196121"
                        y3="-1.829247"
                        z3="2.277257"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-2.525429"
                        y3="-2.740428"
                        z3="1.758204"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-2.430735"
                        y3="-1.965112"
                        z3="3.344698"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-1.101991"
                        y3="-1.759545"
                        z3="2.189823"/>
                  <atom elementType="C"
                        id="a70"
                        x3="0.040928"
                        y3="0.139112"
                        z3="-2.185564"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-0.33813"
                        y3="-5.972002"
                        z3="-0.172951"/>
                  <atom elementType="C"
                        id="a72"
                        x3="0.085478"
                        y3="2.139665"
                        z3="-0.017051"/>
                  <atom elementType="C"
                        id="a73"
                        x3="0.272054"
                        y3="3.006766"
                        z3="-1.11293"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-0.100116"
                        y3="2.768476"
                        z3="1.23013"/>
                  <atom elementType="C"
                        id="a75"
                        x3="0.285471"
                        y3="4.397002"
                        z3="-0.97542"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-0.090189"
                        y3="4.157448"
                        z3="1.378244"/>
                  <atom elementType="C"
                        id="a77"
                        x3="0.106188"
                        y3="4.986047"
                        z3="0.274752"/>
                  <atom elementType="H"
                        id="a78"
                        x3="0.410271"
                        y3="2.602362"
                        z3="-2.120979"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-0.264938"
                        y3="2.16517"
                        z3="2.1246"/>
                  <atom elementType="H"
                        id="a80"
                        x3="0.436666"
                        y3="5.021996"
                        z3="-1.860752"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-0.238157"
                        y3="4.592131"
                        z3="2.371612"/>
                  <atom elementType="H"
                        id="a82"
                        x3="0.116725"
                        y3="6.07317"
                        z3="0.386375"/>
                  <atom elementType="H"
                        id="a83"
                        x3="0.015063"
                        y3="-0.022345"
                        z3="1.354348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a72" order="S"/>
                  <bond atomRefs2="a1 a70" order="S"/>
                  <bond atomRefs2="a1 a83" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a70" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a71" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
               </bondArray>
               <formula concise="C30H48NOP2Rh">
                  <atomArray count="30 48 1 1 2 1" elementType="C H N O P Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">555.1801219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H42NP2.C6H5.CO.Rh.H/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2;;/h13-16H,17H2,1-12H3;1-5H;;;/q-1;;;+1;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,45,49,53,58,62,66,5,10,12,7,15,9,14,18,31,44,57,6,2,3;77,75,76,73,74,72;70,4;1;83/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(20,21)(22,23);(2,3)(4,5);;;/CRV:13.3,14.3,15.3,16.3,18.3,19.3,24-1;1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;;/rA:83RhP4P4O1C3NC3HC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHC2HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s15;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s2;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;s44;s45;s45;s45;s44;s49;s49;s49;s44;s53;s53;s53;s3;s57;s58;s58;s58;s57;s62;s62;s62;s57;s66;s66;s66;s1s4;s5;s1;s72;s72;s73;s74;s75s76;s73;s74;s75;s76;s77;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">WB97M-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97M-V</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">0.150000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.850000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL long-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010000</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2287</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">6</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">290</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1804</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5205.8315048645 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">5.014e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.683 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">0.583 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.285 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Rh"
                                 id="a1"
                                 x3="0.025336"
                                 y3="0.069032"
                                 z3="-0.239313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">45</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.318213"
                                 y3="-0.416423"
                                 z3="0.214698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.312133"
                                 y3="-0.214266"
                                 z3="0.006972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.015575"
                                 y3="0.116625"
                                 z3="-3.338375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.272406"
                                 y3="-4.880472"
                                 z3="-0.19226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.109809"
                                 y3="-2.118443"
                                 z3="-0.257175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.190432"
                                 y3="-2.154556"
                                 z3="0.451297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.078899"
                                 y3="-2.749375"
                                 z3="0.685012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.018219"
                                 y3="-2.832671"
                                 z3="0.110144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.909255"
                                 y3="-4.262818"
                                 z3="0.129538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.789266"
                                 y3="-4.845291"
                                 z3="0.410024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.40676"
                                 y3="-4.115414"
                                 z3="-0.534916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.364981"
                                 y3="-4.580186"
                                 z3="-0.770436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.273236"
                                 y3="-2.734433"
                                 z3="-0.547572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.444375"
                                 y3="-1.843431"
                                 z3="-0.8579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.396381"
                                 y3="-2.357437"
                                 z3="-0.649313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.456693"
                                 y3="-1.605575"
                                 z3="-1.937212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.506992"
                                 y3="-0.130083"
                                 z3="-1.265874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.304177"
                                 y3="1.268395"
                                 z3="-1.841159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.289369"
                                 y3="1.406216"
                                 z3="-2.236822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.001758"
                                 y3="1.436005"
                                 z3="-2.678223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.476415"
                                 y3="2.069243"
                                 z3="-1.108851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.130967"
                                 y3="-1.176138"
                                 z3="-2.316222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.47176"
                                 y3="-2.18066"
                                 z3="-2.030019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.603469"
                                 y3="-0.922662"
                                 z3="-3.279015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.049895"
                                 y3="-1.249982"
                                 z3="-2.494085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.981107"
                                 y3="-0.337806"
                                 z3="-0.929704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.393296"
                                 y3="0.441329"
                                 z3="-0.274626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.568991"
                                 y3="-0.307207"
                                 z3="-1.862246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.171618"
                                 y3="-1.318442"
                                 z3="-0.469424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.10484"
                                 y3="0.301827"
                                 z3="1.79672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.059648"
                                 y3="0.247776"
                                 z3="2.909724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.254762"
                                 y3="0.977579"
                                 z3="2.75963">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           <atom elementType="H"
                                 id="a34"
                                 x3="2.541296"
                                 y3="0.484367"
                                 z3="3.872126">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="1.607206"
                                 y3="-0.751939"
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                           <atom elementType="C"
                                 id="a36"
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                                 y3="-0.553642"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="3.978459"
                                 y3="-1.590303"
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                           <atom elementType="H"
                                 id="a38"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="5.127957"
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                           <atom elementType="C"
                                 id="a40"
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                           <atom elementType="H"
                                 id="a41"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="3.843486"
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                           <atom elementType="H"
                                 id="a43"
                                 x3="2.720131"
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                           <atom elementType="C"
                                 id="a44"
                                 x3="-3.543938"
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                           </atom>
                           <atom elementType="C"
                                 id="a45"
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.699047"
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                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.484328"
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                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.445736"
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                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-2.875904"
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                                 z3="-2.228255">
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                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.960678"
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                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.569101"
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                           <atom elementType="H"
                                 id="a52"
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                           <atom elementType="C"
                                 id="a53"
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                                 id="a54"
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                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.398459"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.875098"
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                           <atom elementType="C"
                                 id="a57"
                                 x3="-2.907339"
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                           <atom elementType="C"
                                 id="a58"
                                 x3="-4.413176"
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.00349"
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                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.67317"
                                 y3="-1.153124"
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                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.751531"
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                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-2.522381"
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                           <atom elementType="H"
                                 id="a63"
                                 x3="-1.433507"
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                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-2.964593"
                                 y3="0.41259"
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                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.864485"
                                 y3="1.567295"
                                 z3="2.357092">
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                           </atom>
                           <atom elementType="C"
                                 id="a66"
                                 x3="-2.196121"
                                 y3="-1.829247"
                                 z3="2.277257">
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                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-2.525429"
                                 y3="-2.740428"
                                 z3="1.758204">
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                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.430735"
                                 y3="-1.965112"
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                           <atom elementType="H"
                                 id="a69"
                                 x3="-1.101991"
                                 y3="-1.759545"
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                           </atom>
                           <atom elementType="C"
                                 id="a70"
                                 x3="0.040928"
                                 y3="0.139112"
                                 z3="-2.185564">
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                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-0.33813"
                                 y3="-5.972002"
                                 z3="-0.172951">
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                           </atom>
                           <atom elementType="C"
                                 id="a72"
                                 x3="0.085478"
                                 y3="2.139665"
                                 z3="-0.017051">
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                           </atom>
                           <atom elementType="C"
                                 id="a73"
                                 x3="0.272054"
                                 y3="3.006766"
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                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.100116"
                                 y3="2.768476"
                                 z3="1.23013">
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                           </atom>
                           <atom elementType="C"
                                 id="a75"
                                 x3="0.285471"
                                 y3="4.397002"
                                 z3="-0.97542">
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                           </atom>
                           <atom elementType="C"
                                 id="a76"
                                 x3="-0.090189"
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                           </atom>
                           <atom elementType="C"
                                 id="a77"
                                 x3="0.106188"
                                 y3="4.986047"
                                 z3="0.274752">
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                           <atom elementType="H"
                                 id="a78"
                                 x3="0.410271"
                                 y3="2.602362"
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                                 id="a79"
                                 x3="-0.264938"
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                                 z3="2.1246">
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                           <atom elementType="H"
                                 id="a80"
                                 x3="0.436666"
                                 y3="5.021996"
                                 z3="-1.860752">
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                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-0.238157"
                                 y3="4.592131"
                                 z3="2.371612">
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                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="0.116725"
                                 y3="6.07317"
                                 z3="0.386375">
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                           </atom>
                           <atom elementType="H"
                                 id="a83"
                                 x3="0.015063"
                                 y3="-0.022345"
                                 z3="1.354348">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a72" order="S"/>
                           <bond atomRefs2="a1 a70" order="S"/>
                           <bond atomRefs2="a1 a83" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a57" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a70" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a71" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a66" order="S"/>
                           <bond atomRefs2="a57 a62" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a66 a69" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a73 a78" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a79" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a75 a80" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a81" order="S"/>
                           <bond atomRefs2="a77 a82" order="S"/>
                        </bondArray>
                        <formula concise="C30H48NOP2Rh">
                           <atomArray count="30 48 1 1 2 1" elementType="C H N O P Rh"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">555.1801219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H42NP2.C6H5.CO.Rh.H/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2;;/h13-16H,17H2,1-12H3;1-5H;;;/q-1;;;+1;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,45,49,53,58,62,66,5,10,12,7,15,9,14,18,31,44,57,6,2,3;77,75,76,73,74,72;70,4;1;83/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(20,21)(22,23);(2,3)(4,5);;;/CRV:13.3,14.3,15.3,16.3,18.3,19.3,24-1;1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;;/rA:83RhP4P4O1C3NC3HC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHC2HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s15;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s2;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;s44;s45;s45;s45;s44;s49;s49;s49;s44;s53;s53;s53;s3;s57;s58;s58;s58;s57;s62;s62;s62;s57;s66;s66;s66;s1s4;s5;s1;s72;s72;s73;s74;s75s76;s73;s74;s75;s76;s77;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">RKS wB97M-V def2-TZVPP def2-tzvpp/c def2/j tightscf rijcosx GRID6</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">CPCM</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">PAL</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 24</scalar>
                     </module>
                     <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 "Benzene"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Rh"
                        id="a1"
                        x3="0.025336"
                        y3="0.069032"
                        z3="-0.239313"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.318213"
                        y3="-0.416423"
                        z3="0.214698"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.312133"
                        y3="-0.214266"
                        z3="0.006972"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.015575"
                        y3="0.116625"
                        z3="-3.338375"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.272406"
                        y3="-4.880472"
                        z3="-0.19226"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.109809"
                        y3="-2.118443"
                        z3="-0.257175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.190432"
                        y3="-2.154556"
                        z3="0.451297"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.078899"
                        y3="-2.749375"
                        z3="0.685012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.018219"
                        y3="-2.832671"
                        z3="0.110144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.909255"
                        y3="-4.262818"
                        z3="0.129538"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.789266"
                        y3="-4.845291"
                        z3="0.410024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.40676"
                        y3="-4.115414"
                        z3="-0.534916"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.364981"
                        y3="-4.580186"
                        z3="-0.770436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.273236"
                        y3="-2.734433"
                        z3="-0.547572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.444375"
                        y3="-1.843431"
                        z3="-0.8579"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.396381"
                        y3="-2.357437"
                        z3="-0.649313"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.456693"
                        y3="-1.605575"
                        z3="-1.937212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.506992"
                        y3="-0.130083"
                        z3="-1.265874"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.304177"
                        y3="1.268395"
                        z3="-1.841159"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.289369"
                        y3="1.406216"
                        z3="-2.236822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.001758"
                        y3="1.436005"
                        z3="-2.678223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.476415"
                        y3="2.069243"
                        z3="-1.108851"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.130967"
                        y3="-1.176138"
                        z3="-2.316222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.47176"
                        y3="-2.18066"
                        z3="-2.030019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.603469"
                        y3="-0.922662"
                        z3="-3.279015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.049895"
                        y3="-1.249982"
                        z3="-2.494085"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.981107"
                        y3="-0.337806"
                        z3="-0.929704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.393296"
                        y3="0.441329"
                        z3="-0.274626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.568991"
                        y3="-0.307207"
                        z3="-1.862246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.171618"
                        y3="-1.318442"
                        z3="-0.469424"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.10484"
                        y3="0.301827"
                        z3="1.79672"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.059648"
                        y3="0.247776"
                        z3="2.909724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.254762"
                        y3="0.977579"
                        z3="2.75963"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.541296"
                        y3="0.484367"
                        z3="3.872126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.607206"
                        y3="-0.751939"
                        z3="3.001706"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.285297"
                        y3="-0.553642"
                        z3="2.262417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.978459"
                        y3="-1.590303"
                        z3="2.463465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.670991"
                        y3="-0.145636"
                        z3="3.210724"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.127957"
                        y3="-0.575996"
                        z3="1.563523"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.536896"
                        y3="1.750542"
                        z3="1.588232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.396662"
                        y3="1.84817"
                        z3="0.910756"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.843486"
                        y3="2.189826"
                        z3="2.551621"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.720131"
                        y3="2.375145"
                        z3="1.194647"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-3.543938"
                        y3="0.897096"
                        z3="-0.916561"/>
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                        id="a45"
                        x3="-4.855185"
                        y3="0.190155"
                        z3="-1.260532"/>
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                        id="a46"
                        x3="-4.699047"
                        y3="-0.702157"
                        z3="-1.88382"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.484328"
                        y3="0.875781"
                        z3="-1.850413"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.445736"
                        y3="-0.10565"
                        z3="-0.386698"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-2.875904"
                        y3="1.306672"
                        z3="-2.228255"/>
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                        id="a50"
                        x3="-1.960678"
                        y3="1.891247"
                        z3="-2.061834"/>
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                        id="a51"
                        x3="-3.569101"
                        y3="1.940246"
                        z3="-2.80329"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.630591"
                        y3="0.446159"
                        z3="-2.867434"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-3.807954"
                        y3="2.159929"
                        z3="-0.099165"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.38365"
                        y3="1.966107"
                        z3="0.816378"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.398459"
                        y3="2.867477"
                        z3="-0.702285"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.875098"
                        y3="2.674897"
                        z3="0.17935"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-2.907339"
                        y3="-0.570212"
                        z3="1.77771"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-4.413176"
                        y3="-0.81245"
                        z3="1.847533"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.00349"
                        y3="0.094326"
                        z3="1.659636"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.67317"
                        y3="-1.153124"
                        z3="2.862394"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.751531"
                        y3="-1.597891"
                        z3="1.155501"/>
                  <atom elementType="C"
                        id="a62"
                        x3="-2.522381"
                        y3="0.58277"
                        z3="2.702772"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.433507"
                        y3="0.632282"
                        z3="2.839438"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-2.964593"
                        y3="0.41259"
                        z3="3.697042"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.864485"
                        y3="1.567295"
                        z3="2.357092"/>
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                        id="a66"
                        x3="-2.196121"
                        y3="-1.829247"
                        z3="2.277257"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-2.525429"
                        y3="-2.740428"
                        z3="1.758204"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-2.430735"
                        y3="-1.965112"
                        z3="3.344698"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-1.101991"
                        y3="-1.759545"
                        z3="2.189823"/>
                  <atom elementType="C"
                        id="a70"
                        x3="0.040928"
                        y3="0.139112"
                        z3="-2.185564"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-0.33813"
                        y3="-5.972002"
                        z3="-0.172951"/>
                  <atom elementType="C"
                        id="a72"
                        x3="0.085478"
                        y3="2.139665"
                        z3="-0.017051"/>
                  <atom elementType="C"
                        id="a73"
                        x3="0.272054"
                        y3="3.006766"
                        z3="-1.11293"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-0.100116"
                        y3="2.768476"
                        z3="1.23013"/>
                  <atom elementType="C"
                        id="a75"
                        x3="0.285471"
                        y3="4.397002"
                        z3="-0.97542"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-0.090189"
                        y3="4.157448"
                        z3="1.378244"/>
                  <atom elementType="C"
                        id="a77"
                        x3="0.106188"
                        y3="4.986047"
                        z3="0.274752"/>
                  <atom elementType="H"
                        id="a78"
                        x3="0.410271"
                        y3="2.602362"
                        z3="-2.120979"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-0.264938"
                        y3="2.16517"
                        z3="2.1246"/>
                  <atom elementType="H"
                        id="a80"
                        x3="0.436666"
                        y3="5.021996"
                        z3="-1.860752"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-0.238157"
                        y3="4.592131"
                        z3="2.371612"/>
                  <atom elementType="H"
                        id="a82"
                        x3="0.116725"
                        y3="6.07317"
                        z3="0.386375"/>
                  <atom elementType="H"
                        id="a83"
                        x3="0.015063"
                        y3="-0.022345"
                        z3="1.354348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a72" order="S"/>
                  <bond atomRefs2="a1 a70" order="S"/>
                  <bond atomRefs2="a1 a83" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a70" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a71" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
               </bondArray>
               <formula concise="C30H48NOP2Rh">
                  <atomArray count="30 48 1 1 2 1" elementType="C H N O P Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">555.1801219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H42NP2.C6H5.CO.Rh.H/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2;;/h13-16H,17H2,1-12H3;1-5H;;;/q-1;;;+1;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,45,49,53,58,62,66,5,10,12,7,15,9,14,18,31,44,57,6,2,3;77,75,76,73,74,72;70,4;1;83/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(20,21)(22,23);(2,3)(4,5);;;/CRV:13.3,14.3,15.3,16.3,18.3,19.3,24-1;1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;;/rA:83RhP4P4O1C3NC3HC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHC2HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s15;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s2;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;s44;s45;s45;s45;s44;s49;s49;s49;s44;s53;s53;s53;s3;s57;s58;s58;s58;s57;s62;s62;s62;s57;s66;s66;s66;s1s4;s5;s1;s72;s72;s73;s74;s75s76;s73;s74;s75;s76;s77;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">2.2706</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3300</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">GEPOL SES</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="6">Rh P O C N H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">1.9500 2.1200 2.2940 1.8500 1.8900 1.2000</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">BENZENE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5011</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4972</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">40.6200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2666</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4246.4638</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1637.3320</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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2095.28247230</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5205.83150486</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7301.11397717</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13272.41146199</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5971.29748482</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.01041283</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4114.17419992</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2018.89172761</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03783796</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">145.000148737938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">145.000148737938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">290.000297475876</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-170.584123179216</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-9.337875011741</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-178.905494683417</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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113.1976 113.2336 113.3461 113.3751 113.4740 113.6610 113.7265 113.8818 113.9613 114.0175 114.0619 114.1091 114.1539 114.2390 114.3661 114.3884 114.4294 114.4981 114.6164 114.7187 114.8536 114.8717 114.9602 115.0048 115.1652 115.2529 115.3535 115.4307 115.4735 115.5193 115.6090 115.6771 115.7275 115.7387 115.8219 115.8975 115.9392 115.9934 116.0609 116.1048 116.1952 116.3202 116.3436 116.4891 116.5762 116.6218 116.6489 116.7178 116.7710 116.8610 116.8859 116.9367 117.0555 117.1190 117.1694 117.1901 117.3021 117.4526 117.5323 117.5599 117.6735 117.7405 117.8183 117.8873 118.0170 118.0671 118.1496 118.1957 118.2379 118.3422 118.4077 118.5376 118.7410 118.7803 118.9023 118.9448 119.0439 119.1690 119.3047 119.4183 119.5741 119.6343 119.6843 119.7514 119.9311 120.0079 120.1575 120.2176 120.3134 120.3402 120.5015 120.6256 120.7819 120.8110 120.9087 120.9821 121.0903 121.3190 121.4611 121.5706 121.6940 121.7810 121.8132 121.8969 122.0745 122.2820 122.3406 122.4425 122.5594 122.6445 122.7327 122.9069 122.9598 123.0601 123.2700 123.4321 123.5730 123.6878 123.7195 123.9364 124.0538 124.2364 124.2958 124.4277 124.4979 124.5309 124.7226 124.8487 124.9907 125.0340 125.2037 125.3672 125.3839 125.5826 125.7232 125.7879 125.8021 126.1130 126.3413 126.4276 126.5085 126.6551 126.8356 126.9067 127.0234 127.0551 127.2712 127.2925 127.5153 127.6225 127.7177 127.8120 127.8789 128.0371 128.0862 128.1585 128.2787 128.3889 128.4685 128.6389 128.6844 128.6896 128.8008 128.9685 129.1431 129.2066 129.3165 129.4980 129.5723 129.6964 129.7363 129.8736 130.0406 130.1251 130.1695 130.3324 130.3683 130.5491 130.5767 130.7221 130.7850 130.8639 130.9200 131.1362 131.2666 131.3617 131.4100 131.5468 131.6175 131.6802 131.7662 131.8650 131.9769 132.0203 132.0882 132.1436 132.3085 132.3203 132.3729 132.4850 132.5758 132.6753 132.7188 132.7535 132.9138 132.9598 132.9776 133.1310 133.2566 133.3554 133.3851 133.4753 133.5362 133.6583 133.7452 134.0209 134.1236 134.1929 134.3200 134.5757 134.5869 134.8061 134.8558 135.0189 135.1324 135.3021 135.5151 135.5675 135.6353 135.7097 135.9982 136.1918 136.2959 136.4704 136.6012 136.9443 137.1428 137.4368 137.6738 138.1586 138.4254 138.6265 138.7531 138.9493 138.9643 138.9983 139.1308 139.2836 139.2985 139.3288 139.6926 139.7934 139.9840 140.1416 140.2977 140.3228 140.8552 140.9109 141.2170 141.4493 141.6656 141.8434 141.8765 142.4413 142.5130 142.6537 142.7364 142.8435 142.8791 142.9533 143.0063 143.0388 143.3018 143.3048 143.4399 143.5004 143.6172 143.8230 143.9016 144.1083 144.2408 144.6203 144.7138 144.8001 144.9249 145.0693 145.1206 145.2954 145.3621 145.5553 145.6514 145.7432 145.8651 145.9176 146.0453 146.2590 146.2763 146.5391 146.6422 146.7442 146.7813 146.9002 146.9514 147.0321 147.0771 147.2366 147.2830 147.3319 147.4206 147.5507 147.7197 147.7879 147.8722 147.9195 148.0217 148.2638 148.3668 148.4873 148.6635 148.7318 148.9398 149.1937 149.3151 149.3703 149.4590 149.5569 149.6274 149.7937 149.9729 150.0499 150.1630 150.3251 150.4412 150.5552 150.7148 150.8522 151.0524 151.0746 151.1770 151.2724 151.4969 151.6278 151.7109 152.0031 152.0896 152.2149 152.2907 152.5145 152.6607 152.9631 153.0747 153.1753 153.4610 153.8657 153.9519 154.1053 154.2472 154.5606 154.9577 155.1604 155.4751 155.6926 155.8509 155.9927 156.0773 156.3513 156.5513 156.5911 156.7311 156.8400 156.9169 157.1193 157.2593 157.3251 157.4756 157.6480 157.7381 157.9833 158.0949 158.1121 158.4277 158.6911 158.9042 159.0473 159.1764 159.4371 159.5076 159.9893 160.2499 160.5373 160.6301 160.9824 161.7489 162.1697 163.7102 165.0561 167.8415 168.2816 168.6843 169.0034 169.3694 169.8861 170.3914 170.7992 171.8966 173.5650 174.4938 174.7956 175.3429 176.2704 176.6362 177.3568 178.2301 178.3662 179.0447 180.3969 181.9761 184.9769 188.4709 189.1251 197.8737 222.6374 223.3426 223.8295 224.6767 225.4057 226.7397 437.8320 447.4817 630.1057 630.8736 631.1627 631.9443 633.1855 634.1032 635.3736 636.1145 638.4053 638.4879 639.4418 639.5736 642.8372 643.2263 645.4021 646.5426 650.9337 651.1190 651.5240 651.7825 652.2769 652.5891 652.7485 652.9975 653.4806 656.5584 656.7373 656.8530 656.9783 659.4597 844.7718 908.9762 1211.6859 2780.1655</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="83">Rh P P O C N C H C C H C H C C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H C C C C C C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="83">-0.598643 0.534524 0.372346 -0.103242 -0.113858 -0.121033 -0.515367 0.096126 0.213314 -0.214718 0.120415 -0.262364 0.121873 0.113573 -0.284258 0.154476 0.180288 0.034935 -0.387076 0.129414 0.131418 0.141500 -0.380910 0.135412 0.129272 0.128455 -0.436067 0.128351 0.130374 0.135407 0.073428 -0.421741 0.133201 0.130010 0.152549 -0.394155 0.134022 0.122104 0.135278 -0.426336 0.127353 0.126103 0.153030 0.057369 -0.363553 0.130264 0.129558 0.137183 -0.431414 0.144904 0.137424 0.143387 -0.417827 0.130348 0.130973 0.159285 0.060253 -0.416182 0.130969 0.134683 0.137680 -0.395484 0.135909 0.137227 0.143647 -0.409229 0.137896 0.135335 0.156461 0.088763 0.135085 0.284737 -0.255310 -0.267346 -0.178626 -0.157605 -0.163952 0.158332 0.150546 0.134509 0.135353 0.134022 -0.134356</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="83">Rh P P O C N C H C C H C H C C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H C C C C C C H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="83">-0.477619 0.907248 0.959501 0.258421 -0.021816 0.216199 -0.282415 -0.018541 -0.200249 -0.036170 0.021302 -0.079822 0.014046 -0.186580 -0.128860 0.025821 0.032703 -0.280404 -0.007008 0.020069 0.019602 0.019151 -0.006229 0.020360 0.020390 0.019865 -0.014538 0.012069 0.022014 0.017927 -0.278203 -0.015087 0.014257 0.018323 0.019946 -0.008288 0.019113 0.019468 0.010683 -0.008646 0.011215 0.021404 0.025807 -0.284599 -0.003219 0.019628 0.024727 0.014079 -0.003692 0.027753 0.024656 0.017382 -0.003280 0.013284 0.024506 0.029225 -0.282990 -0.009194 0.014235 0.025076 0.017422 -0.003692 0.018473 0.023100 0.018056 0.004323 0.022121 0.023485 0.025162 -0.197134 0.028780 -0.136548 -0.068512 -0.066174 -0.038368 -0.040024 -0.048132 0.018730 0.012531 0.021135 0.020800 0.018194 -0.037737</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="83">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="83">Rh P P O C N C H C C H C H C C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H C C C C C C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="83">17.5986 14.4655 14.6277 8.1032 6.1139 7.1210 6.5154 0.9039 5.7867 6.2147 0.8796 6.2624 0.8781 5.8864 6.2843 0.8455 0.8197 5.9651 6.3871 0.8706 0.8686 0.8585 6.3809 0.8646 0.8707 0.8715 6.4361 0.8716 0.8696 0.8646 5.9266 6.4217 0.8668 0.8700 0.8475 6.3942 0.8660 0.8779 0.8647 6.4263 0.8726 0.8739 0.8470 5.9426 6.3636 0.8697 0.8704 0.8628 6.4314 0.8551 0.8626 0.8566 6.4178 0.8697 0.8690 0.8407 5.9397 6.4162 0.8690 0.8653 0.8623 6.3955 0.8641 0.8628 0.8564 6.4092 0.8621 0.8647 0.8435 5.9112 0.8649 5.7153 6.2553 6.2673 6.1786 6.1576 6.1640 0.8417 0.8495 0.8655 0.8646 0.8660 1.1344</array>
                     <array dataType="xsd:double" dictRef="o:za" size="83">17.0000 15.0000 15.0000 8.0000 6.0000 7.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="83">-0.5986 0.5345 0.3723 -0.1032 -0.1139 -0.1210 -0.5154 0.0961 0.2133 -0.2147 0.1204 -0.2624 0.1219 0.1136 -0.2843 0.1545 0.1803 0.0349 -0.3871 0.1294 0.1314 0.1415 -0.3809 0.1354 0.1293 0.1285 -0.4361 0.1284 0.1304 0.1354 0.0734 -0.4217 0.1332 0.1300 0.1525 -0.3942 0.1340 0.1221 0.1353 -0.4263 0.1274 0.1261 0.1530 0.0574 -0.3636 0.1303 0.1296 0.1372 -0.4314 0.1449 0.1374 0.1434 -0.4178 0.1303 0.1310 0.1593 0.0603 -0.4162 0.1310 0.1347 0.1377 -0.3955 0.1359 0.1372 0.1436 -0.4092 0.1379 0.1353 0.1565 0.0888 0.1351 0.2847 -0.2553 -0.2673 -0.1786 -0.1576 -0.1640 0.1583 0.1505 0.1345 0.1354 0.1340 -0.1344</array>
                     <array dataType="xsd:double" dictRef="o:va" size="83">5.4219 4.0354 3.8567 2.3702 3.9579 3.0405 3.6951 1.0036 3.9414 3.9046 1.0034 3.8715 1.0051 3.8438 3.7656 0.9879 0.9715 3.7917 3.8225 0.9742 0.9938 0.9761 3.8051 0.9918 0.9910 0.9908 3.8102 0.9841 0.9959 0.9774 3.8095 3.7831 0.9633 0.9961 0.9880 3.8023 0.9886 0.9931 0.9822 3.8107 0.9844 0.9963 0.9727 3.8119 3.7885 0.9846 0.9933 0.9838 3.8072 0.9633 1.0003 0.9847 3.8074 0.9816 0.9976 0.9736 3.8719 3.8036 0.9833 0.9974 0.9781 3.7924 0.9783 0.9948 0.9802 3.7871 0.9836 0.9928 0.9829 3.2574 0.9890 2.9851 3.8195 3.8472 3.9588 3.9704 3.9356 0.9635 0.9672 0.9899 0.9896 0.9905 0.9970</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="83">5.4219 4.0354 3.8567 2.3702 3.9579 3.0405 3.6951 1.0036 3.9414 3.9046 1.0034 3.8715 1.0051 3.8438 3.7656 0.9879 0.9715 3.7917 3.8225 0.9742 0.9938 0.9761 3.8051 0.9918 0.9910 0.9908 3.8102 0.9841 0.9959 0.9774 3.8095 3.7831 0.9633 0.9961 0.9880 3.8023 0.9886 0.9931 0.9822 3.8107 0.9844 0.9963 0.9727 3.8119 3.7885 0.9846 0.9933 0.9838 3.8072 0.9633 1.0003 0.9847 3.8074 0.9816 0.9976 0.9736 3.8719 3.8036 0.9833 0.9974 0.9781 3.7924 0.9783 0.9948 0.9802 3.7871 0.9836 0.9928 0.9829 3.2574 0.9890 2.9851 3.8195 3.8472 3.9588 3.9704 3.9356 0.9635 0.9672 0.9899 0.9896 0.9905 0.9970</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="83">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 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="87">0.8388 0.8744 0.1441 0.5349 0.9758 0.7862 0.8941 1.1421 0.8795 0.8903 0.8798 0.8661 0.9277 2.2164 1.6193 1.2787 0.9764 1.1738 1.3167 0.9732 1.4348 1.1994 0.9688 0.9843 1.4864 0.9239 0.9757 0.9806 0.9522 0.9425 0.9173 0.9739 0.9783 0.9771 0.9808 0.9722 0.9734 0.9823 0.9706 0.9896 0.9432 0.9449 0.9192 0.9723 0.9821 0.9705 0.9771 0.9713 0.9849 0.9812 0.9749 0.9799 0.9549 0.9265 0.9316 0.9749 0.9687 0.9816 0.9654 0.9741 0.9881 0.9796 0.9729 0.9717 0.9201 0.9519 0.9463 0.9790 0.9688 0.9858 0.9741 0.9765 0.9785 0.9699 0.9673 0.9701 1.1748 1.1701 1.4726 0.9831 1.4738 0.9849 1.4312 0.9681 1.4325 0.9720 0.9783</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="87">0 1 0 2 0 3 0 5 0 69 0 71 0 82 1 6 1 17 1 30 2 14 2 43 2 56 3 69 4 9 4 11 4 70 5 8 5 13 6 7 6 8 8 9 9 10 11 12 11 13 13 14 14 15 14 16 17 18 17 22 17 26 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 35 30 39 31 32 31 33 31 34 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 48 43 52 44 45 44 46 44 47 48 49 48 50 48 51 52 53 52 54 52 55 56 57 56 61 56 65 57 58 57 59 57 60 61 62 61 63 61 64 65 66 65 67 65 68 71 72 71 73 72 74 72 77 73 75 73 78 74 76 74 79 75 76 75 80 76 81</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2095.282472301883</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.76062 1.11830 -1.64231 3.16123 -3.29745 -0.13622 28.94341 -28.83193 0.11148</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.65172</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.19834</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
