<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">6s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 2 3 3 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 5 2 2 2 2 6 7 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Os</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">Os</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Os"
                        id="a1"
                        x3="-0.003748"
                        y3="-0.094838"
                        z3="-0.177851"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.107553"
                        y3="0.841986"
                        z3="1.313911"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.217529"
                        y3="1.677945"
                        z3="-0.681794"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-2.348478"
                        y3="0.079555"
                        z3="-0.167996"/>
                  <atom elementType="P"
                        id="a5"
                        x3="2.348107"
                        y3="-0.176208"
                        z3="-0.267813"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.082185"
                        y3="-1.840542"
                        z3="-0.088832"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.179977"
                        y3="-1.807013"
                        z3="-0.159681"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.79256"
                        y3="-2.263985"
                        z3="0.883587"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.679694"
                        y3="-2.491247"
                        z3="-0.87835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.066158"
                        y3="0.412839"
                        z3="-1.845423"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.773812"
                        y3="1.461546"
                        z3="-2.001942"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.164653"
                        y3="0.340017"
                        z3="-1.84329"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.654664"
                        y3="-0.18796"
                        z3="-2.668809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.238215"
                        y3="0.825676"
                        z3="0.973145"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.916925"
                        y3="0.520965"
                        z3="1.978969"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.330561"
                        y3="0.729682"
                        z3="0.877233"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.937953"
                        y3="1.873747"
                        z3="0.834075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.012675"
                        y3="1.689083"
                        z3="-0.728432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.111861"
                        y3="1.710888"
                        z3="-0.676153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.599319"
                        y3="2.475362"
                        z3="-0.080474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.694401"
                        y3="1.875076"
                        z3="-1.764491"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.243308"
                        y3="-1.12691"
                        z3="-1.212491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.972453"
                        y3="-2.142899"
                        z3="-0.890267"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.334663"
                        y3="-0.998226"
                        z3="-1.144178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.916678"
                        y3="-1.006535"
                        z3="-2.254894"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.125006"
                        y3="-0.141794"
                        z3="1.470314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.692317"
                        y3="0.601067"
                        z3="2.155644"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.218001"
                        y3="-0.020592"
                        z3="1.421932"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.883974"
                        y3="-1.146189"
                        z3="1.847644"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.11884"
                        y3="-1.751409"
                        z3="0.665047"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.196211"
                        y3="-2.788567"
                        z3="1.169499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.342177"
                        y3="3.68811"
                        z3="1.10561"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.14679"
                        y3="3.89852"
                        z3="0.449501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.262922"
                        y3="2.271946"
                        z3="1.915439"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.596055"
                        y3="2.002288"
                        z3="2.756883"/>
                  <atom elementType="B"
                        id="a36"
                        x3="-0.052301"
                        y3="2.203639"
                        z3="1.737126"/>
                  <atom elementType="N"
                        id="a37"
                        x3="0.51381"
                        y3="3.20303"
                        z3="0.778855"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.021184"
                        y3="1.25279"
                        z3="-1.394043"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.03311"
                        y3="-0.911136"
                        z3="-1.6333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C7H26BNOOsP2">
                  <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.0695219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H9P.CO.BH5N.Os.3H/c2*1-4(2)3;2*1-2;;;;/h2*1-3H3;;2H2,1H3;;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8-9H2,1-6,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;3;38;39/E:2*(1,2,3);;;;;;/CRV:;;1.1,2.1;1.4;;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s32s33s36;s1;s1;/rC:-.0037,-.0948,-.1779;.1076,.842,1.3139;.2175,1.6779,-.6818;-2.3485,.0796,-.168;2.3481,-.1762,-.2678;3.0822,-1.8405,-.0888;4.18,-1.807,-.1597;2.7926,-2.264,.8836;2.6797,-2.4912,-.8783;3.0662,.4128,-1.8454;2.7738,1.4615,-2.0019;4.1647,.34,-1.8433;2.6547,-.188,-2.6688;3.2382,.8257,.9731;2.9169,.521,1.979;4.3306,.7297,.8772;2.938,1.8737,.8341;-3.0127,1.6891,-.7284;-4.1119,1.7109,-.6762;-2.5993,2.4754,-.0805;-2.6944,1.8751,-1.7645;-3.2433,-1.1269,-1.2125;-2.9725,-2.1429,-.8903;-4.3347,-.9982,-1.1442;-2.9167,-1.0065,-2.2549;-3.125,-.1418,1.4703;-2.6923,.6011,2.1556;-4.218,-.0206,1.4219;-2.884,-1.1462,1.8476;-.1188,-1.7514,.665;-.1962,-2.7886,1.1695;1.3422,3.6881,1.1056;-.1468,3.8985,.4495;-1.2629,2.2719,1.9154;.5961,2.0023,2.7569;-.0523,2.2036,1.7371;.5138,3.203,.7789;.0212,1.2528,-1.394;-.0331,-.9111,-1.6333;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,10.1,11.7,12.4,13.4,14.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">967</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-19_qcits_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">134</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">338</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1317.9730037814 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.664e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.025 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">0.011 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.038 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="117">0.00 0.00 0.00 0.00 0.00 0.00 -29.08 -16.96 47.46 54.62 68.16 73.89 89.15 109.22 118.02 163.30 170.70 196.02 199.01 202.34 204.52 208.98 210.30 221.25 225.64 229.42 233.46 254.42 256.75 261.61 273.32 276.79 322.85 345.69 368.09 376.17 496.13 515.79 517.41 558.90 593.82 615.37 656.70 686.94 692.48 722.77 729.94 744.60 746.24 748.82 751.64 761.65 781.85 781.97 851.05 852.10 859.75 861.16 884.37 944.00 953.51 955.17 955.57 957.75 961.01 982.46 1002.35 1011.55 1120.61 1132.54 1193.14 1286.16 1289.45 1290.89 1292.28 1309.30 1311.73 1415.87 1417.73 1426.90 1428.11 1429.51 1429.89 1432.48 1435.68 1437.19 1439.21 1448.64 1451.50 1593.72 1717.04 1799.95 2094.14 2108.20 2450.65 2503.24 3056.02 3057.71 3058.47 3058.71 3059.10 3061.29 3061.74 3170.42 3171.36 3171.64 3172.51 3174.65 3177.09 3184.21 3184.61 3184.78 3184.99 3185.54 3189.35 3591.54 3675.49</array>
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                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
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                        x3="-0.003748"
                        y3="-0.094838"
                        z3="-0.177851"/>
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                        id="a2"
                        x3="0.107553"
                        y3="0.841986"
                        z3="1.313911"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.217529"
                        y3="1.677945"
                        z3="-0.681794"/>
                  <atom elementType="P"
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                        x3="-2.348478"
                        y3="0.079555"
                        z3="-0.167996"/>
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                        x3="2.348107"
                        y3="-0.176208"
                        z3="-0.267813"/>
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                        x3="3.082185"
                        y3="-1.840542"
                        z3="-0.088832"/>
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                        x3="4.179977"
                        y3="-1.807013"
                        z3="-0.159681"/>
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                        y3="-2.263985"
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                        x3="2.679694"
                        y3="-2.491247"
                        z3="-0.87835"/>
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                        x3="3.066158"
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                        z3="-1.845423"/>
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                        y3="1.461546"
                        z3="-2.001942"/>
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                        x3="4.164653"
                        y3="0.340017"
                        z3="-1.84329"/>
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                        x3="2.654664"
                        y3="-0.18796"
                        z3="-2.668809"/>
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                        x3="3.238215"
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                        x3="4.330561"
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                        z3="0.877233"/>
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                        x3="2.937953"
                        y3="1.873747"
                        z3="0.834075"/>
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                        x3="-3.012675"
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                        x3="-2.694401"
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                        id="a27"
                        x3="-2.692317"
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                        x3="-4.218001"
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                        id="a35"
                        x3="0.596055"
                        y3="2.002288"
                        z3="2.756883"/>
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                        id="a36"
                        x3="-0.052301"
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                        z3="1.737126"/>
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                        x3="0.51381"
                        y3="3.20303"
                        z3="0.778855"/>
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                        x3="0.021184"
                        y3="1.25279"
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
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                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
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                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C7H26BNOOsP2">
                  <atomArray count="7 26 1 1 1 1 2" elementType="C H B N O Os P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.0695219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H9P.CO.BH5N.Os.3H/c2*1-4(2)3;2*1-2;;;;/h2*1-3H3;;2H2,1H3;;;;/rC7H26BNOOsP2/c1-12(2,3)11(7-10,14-8-9)13(4,5)6/h8-9H2,1-6,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;3;38;39/E:2*(1,2,3);;;;;;/CRV:;;1.1,2.1;1.4;;;;/rA:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s32s33s36;s1;s1;/rC:-.0037,-.0948,-.1779;.1076,.842,1.3139;.2175,1.6779,-.6818;-2.3485,.0796,-.168;2.3481,-.1762,-.2678;3.0822,-1.8405,-.0888;4.18,-1.807,-.1597;2.7926,-2.264,.8836;2.6797,-2.4912,-.8783;3.0662,.4128,-1.8454;2.7738,1.4615,-2.0019;4.1647,.34,-1.8433;2.6547,-.188,-2.6688;3.2382,.8257,.9731;2.9169,.521,1.979;4.3306,.7297,.8772;2.938,1.8737,.8341;-3.0127,1.6891,-.7284;-4.1119,1.7109,-.6762;-2.5993,2.4754,-.0805;-2.6944,1.8751,-1.7645;-3.2433,-1.1269,-1.2125;-2.9725,-2.1429,-.8903;-4.3347,-.9982,-1.1442;-2.9167,-1.0065,-2.2549;-3.125,-.1418,1.4703;-2.6923,.6011,2.1556;-4.218,-.0206,1.4219;-2.884,-1.1462,1.8476;-.1188,-1.7514,.665;-.1962,-2.7886,1.1695;1.3422,3.6881,1.1056;-.1468,3.8985,.4495;-1.2629,2.2719,1.9154;.5961,2.0023,2.7569;-.0523,2.2036,1.7371;.5138,3.203,.7789;.0212,1.2528,-1.394;-.0331,-.9111,-1.6333;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,10.1,11.7,12.4,13.4,14.2</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2527.38316162</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4312.73754163</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1785.35438000</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2352.09871850</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05839001</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:betae">67.000015882954</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">134.000031765908</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-88.205859699570</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
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                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.905333703156</scalar>
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               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            dictRef="cc:energy"
                            size="338"
                            units="nonsi:electronvolt">-2101.6355 -2101.6014 -523.9658 -390.0300 -280.9899 -278.7210 -278.7036 -278.6837 -278.6064 -278.5161 -278.4690 -183.2927 -180.6729 -180.6341 -130.0658 -130.0594 -130.0267 -130.0209 -130.0052 -129.9679 -94.1456 -51.6339 -51.1551 -50.9180 -30.3971 -22.3821 -21.7297 -21.6523 -19.5028 -19.4475 -19.3847 -19.3235 -15.9903 -15.2786 -15.1775 -14.2039 -13.4159 -12.7903 -12.6617 -12.6071 -12.3609 -12.3259 -12.2839 -12.2053 -12.1321 -11.9376 -11.7786 -11.5240 -11.4929 -11.4023 -11.2882 -11.0126 -10.9760 -10.3094 -9.8235 -9.7746 -9.7264 -9.7005 -9.6417 -9.3004 -7.9333 -7.5844 -7.3171 -7.0440 -6.7371 -6.1684 -5.6840 0.0721 0.6404 0.7856 1.2349 1.5015 1.6478 1.8445 2.0676 2.1438 2.4536 2.6168 2.6349 2.8291 3.0225 3.1678 3.2142 3.4442 3.4988 3.6522 3.8176 3.9144 3.9588 4.1469 4.2736 4.3179 4.3609 4.4755 4.6089 4.6766 4.7653 4.9723 5.3461 5.4358 5.6508 6.1865 6.5304 6.7650 7.4999 7.8582 8.3502 9.2011 9.2955 9.4391 9.7405 9.9675 10.0112 10.2737 10.5028 10.6895 11.6699 11.8705 12.1125 12.7038 12.9736 13.4070 13.6866 13.9890 14.2632 14.3767 14.9111 15.1194 15.4194 15.5828 15.7555 16.0913 16.5031 16.5637 16.6585 16.8534 17.0278 17.0873 17.1963 17.4276 17.6401 17.6786 17.7421 17.8703 17.9717 18.3281 18.3783 18.4535 18.6744 18.7122 19.1071 19.2186 19.2208 19.3157 19.4125 19.5542 19.8041 19.8605 19.8762 20.0398 20.1344 20.2758 20.5438 20.7791 20.8639 21.0901 21.3317 21.5273 21.6674 21.9036 22.0134 22.3027 22.6950 23.0641 23.5919 23.8495 24.4921 24.9423 25.5033 25.5693 25.8831 25.9922 26.4536 26.6197 26.9138 27.2720 27.4999 28.3801 28.5506 28.8258 28.9625 29.4045 29.7596 30.2016 30.9976 31.3361 31.9022 32.1599 32.1975 32.8426 33.0515 33.2544 33.5080 33.5954 33.8774 34.1145 34.7004 34.9484 35.7372 35.8522 37.2697 38.2448 38.4348 39.3355 39.6746 39.8297 40.1919 40.5870 40.6718 41.0400 41.1582 41.3701 41.4998 41.6195 41.8042 41.9444 42.2386 42.5593 42.9337 43.6237 44.6928 45.6424 45.8992 46.9555 47.2054 47.3568 47.4083 47.5148 47.6803 47.7293 47.9551 48.1357 48.6764 48.8756 49.0006 49.1134 49.4496 49.7912 49.8163 49.9246 50.0715 50.4920 50.6048 50.9713 51.8855 52.1536 52.2811 52.4321 52.5548 52.7878 52.9191 53.1371 53.2685 53.2786 53.4724 53.5421 53.6813 53.9264 54.0328 54.4166 54.9002 54.9499 55.0518 55.1937 55.2617 55.4903 56.6788 57.7510 59.3077 59.7796 59.8488 60.3135 60.6018 61.0388 61.1955 61.3300 61.3958 61.5409 62.3839 63.0652 65.1829 66.2398 66.3176 66.3975 66.5078 66.5768 66.6148 66.7106 66.8105 66.8744 67.0202 67.6380 67.7233 70.5084 71.0848 72.2790 72.4167 72.7861 72.9357 74.0066 74.1677 74.3822 74.4342 76.5442 76.8073 78.3011 79.4197 79.6144 79.6967 79.8036 79.9181 80.0411 80.1456 80.1868 80.4562 80.6277 80.7937 80.8776 81.9938 83.6700 83.7867 86.9159 88.3199 88.5142 94.4007 102.9285 1689.1476 11813.1171</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.362348 -0.158194 0.140856 0.100112 0.092602 -0.177389 0.066105 0.093008 0.093561 -0.175040 0.082906 0.064512 0.094192 -0.158112 0.099232 0.060140 0.083333 -0.181847 0.066254 0.096501 0.081528 -0.158871 0.088557 0.061121 0.087742 -0.164920 0.110429 0.062068 0.084980 0.067467 -0.155781 0.105675 0.101653 -0.090317 -0.063922 -0.011506 -0.241979 0.071705 -0.056012</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">-1.087840 0.004171 0.142119 0.826473 0.821733 -0.204106 0.032319 0.046035 0.048166 -0.205521 0.042781 0.032047 0.046599 -0.201130 0.051172 0.029133 0.044608 -0.204397 0.033450 0.049764 0.040872 -0.204534 0.045772 0.030111 0.044952 -0.200540 0.054322 0.030627 0.044165 0.146488 -0.035476 0.059012 0.059645 -0.060809 -0.045078 -0.282040 -0.118574 0.098400 -0.054889</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">16.3623 1.1582 0.8591 14.8999 14.9074 6.1774 0.9339 0.9070 0.9064 6.1750 0.9171 0.9355 0.9058 6.1581 0.9008 0.9399 0.9167 6.1818 0.9337 0.9035 0.9185 6.1589 0.9114 0.9389 0.9123 6.1649 0.8896 0.9379 0.9150 5.9325 8.1558 0.8943 0.8983 1.0903 1.0639 5.0115 7.2420 0.9283 1.0560</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">16.0000 1.0000 1.0000 15.0000 15.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 5.0000 7.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.3623 -0.1582 0.1409 0.1001 0.0926 -0.1774 0.0661 0.0930 0.0936 -0.1750 0.0829 0.0645 0.0942 -0.1581 0.0992 0.0601 0.0833 -0.1818 0.0663 0.0965 0.0815 -0.1589 0.0886 0.0611 0.0877 -0.1649 0.1104 0.0621 0.0850 0.0675 -0.1558 0.1057 0.1017 -0.0903 -0.0639 -0.0115 -0.2420 0.0717 -0.0560</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">5.0793 0.9050 1.0237 4.1504 4.1292 3.8839 0.9883 0.9887 0.9882 3.8687 0.9899 0.9882 0.9876 3.8612 0.9913 0.9854 1.0114 3.8794 0.9892 1.0077 0.9865 3.8657 0.9887 0.9870 0.9903 3.8600 1.0104 0.9874 0.9904 3.6538 2.4953 0.9962 0.9952 0.9511 0.9670 3.6171 3.2192 0.9783 1.0225</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">5.0793 0.9050 1.0237 4.1504 4.1292 3.8839 0.9883 0.9887 0.9882 3.8687 0.9899 0.9882 0.9876 3.8612 0.9913 0.9854 1.0114 3.8794 0.9892 1.0077 0.9865 3.8657 0.9887 0.9870 0.9903 3.8600 1.0104 0.9874 0.9904 3.6538 2.4953 0.9962 0.9952 0.9511 0.9670 3.6171 3.2192 0.9783 1.0225</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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="43">0.4153 0.3159 0.7180 0.6959 1.2191 0.2074 0.1575 0.3463 0.7936 0.3719 0.1040 0.5531 0.1362 1.0189 1.0010 1.0077 1.0210 1.0049 1.0080 0.9514 0.9579 0.9617 0.9617 0.9500 0.9609 0.9570 0.9482 0.9503 0.9495 0.9581 0.9603 0.9599 0.9502 0.9603 0.9491 0.9496 0.9564 2.2180 0.9672 0.9675 0.9292 0.9589 1.1017</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 1 0 2 0 3 0 4 0 29 0 30 0 35 0 37 0 38 1 35 2 36 2 37 3 4 3 17 3 21 3 25 4 5 4 9 4 13 5 6 5 7 5 8 9 10 9 11 9 12 13 14 13 15 13 16 17 18 17 19 17 20 21 22 21 23 21 24 25 26 25 27 25 28 29 30 31 36 32 36 33 35 34 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.048386390</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.458544231854</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.11098 -1.91312 0.19787 24.08413 -23.83373 0.25040 22.41420 -23.63038 -1.21618</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.25735</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.19593</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">403.25</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1209.45854423</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31988425</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01908512</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1209.11674232</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02191766</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31988425</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34180191</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1209.11674232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.11579811</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03332070</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01565153</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02084607</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06981830</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.11579811</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06981830</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1209.18561641</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27292783</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
