<?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="-0.023114"
                        y3="-0.496557"
                        z3="-0.203038"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.033353"
                        y3="0.56501"
                        z3="1.242947"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.19623"
                        y3="1.349126"
                        z3="-0.822484"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-2.364935"
                        y3="-0.300844"
                        z3="-0.294711"/>
                  <atom elementType="P"
                        id="a5"
                        x3="2.322891"
                        y3="-0.587843"
                        z3="-0.135128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0792"
                        y3="-2.158576"
                        z3="-0.685459"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.177553"
                        y3="-2.130602"
                        z3="-0.617519"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.694228"
                        y3="-2.976052"
                        z3="-0.058326"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.772719"
                        y3="-2.354533"
                        z3="-1.722622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.170536"
                        y3="0.666586"
                        z3="-1.162679"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.808508"
                        y3="1.662884"
                        z3="-0.871215"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.263758"
                        y3="0.618732"
                        z3="-1.045287"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.907178"
                        y3="0.501187"
                        z3="-2.217372"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.050625"
                        y3="-0.334185"
                        z3="1.521719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.698549"
                        y3="-1.13647"
                        z3="2.186539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.151066"
                        y3="-0.334993"
                        z3="1.49517"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.678557"
                        y3="0.618485"
                        z3="1.92622"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.996811"
                        y3="1.287382"
                        z3="-0.945119"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.096943"
                        y3="1.317651"
                        z3="-0.934523"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.601438"
                        y3="2.097408"
                        z3="-0.315707"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.637067"
                        y3="1.429959"
                        z3="-1.974259"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.236868"
                        y3="-1.547237"
                        z3="-1.310126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.987393"
                        y3="-2.548349"
                        z3="-0.929616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.328445"
                        y3="-1.405655"
                        z3="-1.287262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.872929"
                        y3="-1.480253"
                        z3="-2.345063"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.190632"
                        y3="-0.437155"
                        z3="1.329225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.77439"
                        y3="0.337987"
                        z3="1.988437"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.281363"
                        y3="-0.315522"
                        z3="1.24491"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.963566"
                        y3="-1.421488"
                        z3="1.763916"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.159148"
                        y3="-2.102121"
                        z3="0.724956"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.242731"
                        y3="-3.121922"
                        z3="1.26601"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.267895"
                        y3="3.202181"
                        z3="0.377819"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.297694"
                        y3="3.491904"
                        z3="0.028683"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.24882"
                        y3="2.060716"
                        z3="1.754229"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.685459"
                        y3="1.947029"
                        z3="2.420606"/>
                  <atom elementType="B"
                        id="a36"
                        x3="-0.069147"
                        y3="1.914462"
                        z3="1.451917"/>
                  <atom elementType="N"
                        id="a37"
                        x3="0.364633"
                        y3="2.753768"
                        z3="0.250356"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.07547"
                        y3="0.785476"
                        z3="-1.480935"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.015375"
                        y3="-1.410706"
                        z3="-1.579719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" 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;;;;/rC7H25BNOOsP2.H/c1-12(2,3)11(7-10,14-8-9)13(4,5)6;/h8-9,11H2,1-6H3;">
                  <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:39nOsH2H0P4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB: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:-.0231,-.4966,-.203;.0334,.565,1.2429;.1962,1.3491,-.8225;-2.3649,-.3008,-.2947;2.3229,-.5878,-.1351;3.0792,-2.1586,-.6855;4.1776,-2.1306,-.6175;2.6942,-2.9761,-.0583;2.7727,-2.3545,-1.7226;3.1705,.6666,-1.1627;2.8085,1.6629,-.8712;4.2638,.6187,-1.0453;2.9072,.5012,-2.2174;3.0506,-.3342,1.5217;2.6985,-1.1365,2.1865;4.1511,-.335,1.4952;2.6786,.6185,1.9262;-2.9968,1.2874,-.9451;-4.0969,1.3177,-.9345;-2.6014,2.0974,-.3157;-2.6371,1.43,-1.9743;-3.2369,-1.5472,-1.3101;-2.9874,-2.5483,-.9296;-4.3284,-1.4057,-1.2873;-2.8729,-1.4803,-2.3451;-3.1906,-.4372,1.3292;-2.7744,.338,1.9884;-4.2814,-.3155,1.2449;-2.9636,-1.4215,1.7639;-.1591,-2.1021,.725;-.2427,-3.1219,1.266;1.2679,3.2022,.3778;-.2977,3.4919,.0287;-1.2488,2.0607,1.7542;.6855,1.947,2.4206;-.0691,1.9145,1.4519;.3646,2.7538,.2504;.0755,.7855,-1.4809;-.0154,-1.4107,-1.5797;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2;3/E:(1,2,3,4,5,6)(12,13);/CRV:7.2,8.4,10.1,11.6,12.4,13.4,14.2;</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_dhs_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">1323.3179074359 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">1.655e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.016 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">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.025 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 -193.98 26.82 38.66 53.68 65.02 70.38 79.61 95.71 117.80 162.24 166.99 194.65 196.17 202.87 204.63 207.34 209.65 221.79 225.26 227.11 231.37 240.85 257.73 260.19 267.39 276.26 293.25 344.66 359.63 369.22 475.58 497.26 520.21 574.14 653.82 685.83 691.09 702.19 728.42 745.79 747.11 748.27 748.68 755.48 778.02 782.18 783.78 849.22 853.86 860.16 862.32 914.59 921.92 946.99 952.13 954.44 955.92 956.47 958.40 962.54 974.93 1002.99 1123.08 1165.31 1217.00 1286.86 1290.46 1291.08 1294.31 1309.54 1313.02 1416.67 1417.75 1428.21 1428.88 1429.04 1431.06 1433.61 1435.48 1435.63 1437.96 1449.94 1450.88 1589.60 1649.37 1836.68 2092.00 2137.32 2415.97 2474.87 2682.91 3056.57 3058.04 3058.94 3059.57 3060.00 3060.66 3172.00 3172.06 3172.61 3172.81 3172.97 3174.50 3179.78 3184.37 3184.67 3185.04 3185.52 3185.90 3566.96 3648.30</array>
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                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
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                        x3="-0.023114"
                        y3="-0.496557"
                        z3="-0.203038"/>
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                        x3="0.033353"
                        y3="0.56501"
                        z3="1.242947"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.19623"
                        y3="1.349126"
                        z3="-0.822484"/>
                  <atom elementType="P"
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                        x3="-2.364935"
                        y3="-0.300844"
                        z3="-0.294711"/>
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                        x3="2.322891"
                        y3="-0.587843"
                        z3="-0.135128"/>
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                        x3="3.0792"
                        y3="-2.158576"
                        z3="-0.685459"/>
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                        x3="4.177553"
                        y3="-2.130602"
                        z3="-0.617519"/>
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                        y3="-2.976052"
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                        y3="-2.354533"
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                        z3="-1.162679"/>
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                        z3="-1.045287"/>
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                        y3="0.501187"
                        z3="-2.217372"/>
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                        x3="3.050625"
                        y3="-0.334185"
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                        y3="-0.334993"
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                        x3="2.678557"
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                        x3="0.364633"
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <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;;;;/rC7H25BNOOsP2.H/c1-12(2,3)11(7-10,14-8-9)13(4,5)6;/h8-9,11H2,1-6H3;">
                  <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:39nOsH2H0P4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB: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:-.0231,-.4966,-.203;.0334,.565,1.2429;.1962,1.3491,-.8225;-2.3649,-.3008,-.2947;2.3229,-.5878,-.1351;3.0792,-2.1586,-.6855;4.1776,-2.1306,-.6175;2.6942,-2.9761,-.0583;2.7727,-2.3545,-1.7226;3.1705,.6666,-1.1627;2.8085,1.6629,-.8712;4.2638,.6187,-1.0453;2.9072,.5012,-2.2174;3.0506,-.3342,1.5217;2.6985,-1.1365,2.1865;4.1511,-.335,1.4952;2.6786,.6185,1.9262;-2.9968,1.2874,-.9451;-4.0969,1.3177,-.9345;-2.6014,2.0974,-.3157;-2.6371,1.43,-1.9743;-3.2369,-1.5472,-1.3101;-2.9874,-2.5483,-.9296;-4.3284,-1.4057,-1.2873;-2.8729,-1.4803,-2.3451;-3.1906,-.4372,1.3292;-2.7744,.338,1.9884;-4.2814,-.3155,1.2449;-2.9636,-1.4215,1.7639;-.1591,-2.1021,.725;-.2427,-3.1219,1.266;1.2679,3.2022,.3778;-.2977,3.4919,.0287;-1.2488,2.0607,1.7542;.6855,1.947,2.4206;-.0691,1.9145,1.4519;.3646,2.7538,.2504;.0755,.7855,-1.4809;-.0154,-1.4107,-1.5797;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2;3/E:(1,2,3,4,5,6)(12,13);/CRV:7.2,8.4,10.1,11.6,12.4,13.4,14.2;</scalar>
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                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1790.72987097</scalar>
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                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
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                     <scalar dataType="xsd:double" dictRef="cc:betae">67.000012052584</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">134.000024105168</scalar>
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                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
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                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.909832219211</scalar>
                  </list>
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               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            dictRef="cc:energy"
                            size="338"
                            units="nonsi:electronvolt">-2101.6228 -2101.5745 -523.8464 -390.3499 -280.8903 -278.7432 -278.6627 -278.6571 -278.6056 -278.5326 -278.4820 -183.3108 -180.6592 -180.6095 -130.0516 -130.0460 -130.0013 -129.9967 -129.9918 -129.9427 -94.0922 -51.5366 -51.1147 -50.8886 -30.2688 -22.6631 -21.7197 -21.6424 -19.5041 -19.4349 -19.3810 -19.3284 -15.8717 -15.2144 -15.1640 -14.1247 -13.4061 -12.8505 -12.6516 -12.6329 -12.3923 -12.2768 -12.2360 -12.1740 -12.0611 -11.8638 -11.8207 -11.5225 -11.4909 -11.4403 -11.2732 -11.0096 -10.9703 -10.3073 -9.8118 -9.7733 -9.7259 -9.6936 -9.6373 -9.3345 -8.0199 -7.6305 -7.2800 -6.9681 -6.6626 -6.1452 -5.9041 0.0508 0.7726 0.8107 1.2465 1.5215 1.6996 1.7923 2.0502 2.2583 2.4584 2.5427 2.6901 2.7961 3.0404 3.0574 3.2398 3.4238 3.5179 3.8897 3.9527 3.9962 4.0200 4.1212 4.2029 4.3211 4.4302 4.4762 4.5607 4.7418 4.8839 5.0643 5.2637 5.3197 5.7157 6.6085 6.7443 7.0284 7.2742 7.9101 8.1062 8.8847 9.0736 9.5254 9.5383 9.8822 10.1073 10.1804 10.2489 10.7043 11.5211 11.9421 12.1021 12.7962 12.8702 13.3252 13.4676 13.7942 14.2526 14.6730 15.0082 15.3861 15.4175 15.5801 15.7259 16.0592 16.5155 16.5600 16.7544 16.9339 17.1096 17.1605 17.2181 17.3342 17.4424 17.8023 17.8183 18.0638 18.2152 18.3450 18.4727 18.5233 18.7251 18.9253 19.1300 19.1555 19.1897 19.3869 19.5186 19.5245 19.7678 19.8285 19.8966 20.1369 20.2201 20.3259 20.5146 20.7277 20.9266 21.1436 21.2789 21.3475 21.8343 21.9327 22.1272 22.2873 22.7057 23.0456 23.3398 23.9635 24.4700 24.6359 25.2885 25.5473 25.7267 26.3719 26.5191 26.5746 26.8484 27.3618 27.7288 28.1799 28.4574 28.7435 28.9601 29.2135 30.0046 30.3924 30.8549 31.3770 31.9256 32.0604 32.4373 32.7262 33.1470 33.3129 33.4646 33.6774 33.8736 34.0141 34.7680 35.0745 35.9381 36.3806 37.3297 38.2212 38.3702 39.2706 39.4861 39.9660 40.2638 40.6064 40.6874 41.0331 41.1258 41.3342 41.5336 41.6771 41.6893 41.9479 42.1682 43.0296 43.4299 43.7775 45.0448 45.5787 46.0558 46.7877 46.9521 47.3132 47.3970 47.4416 47.4840 47.7738 47.8830 48.1691 48.3667 48.6381 48.9183 49.1050 49.2740 49.3433 49.8131 49.9493 50.0374 50.2828 50.9686 51.1505 51.4589 51.8978 52.3234 52.4557 52.5458 53.0126 53.1673 53.2203 53.3230 53.4062 53.5195 53.7388 53.8774 53.9575 54.0467 54.8356 54.9818 55.0416 55.0592 55.1737 55.7389 56.0154 56.6845 58.4460 58.6916 59.4610 59.7060 60.3732 60.7306 61.0379 61.3577 61.4107 61.5233 61.7173 62.4681 63.3262 65.7403 66.2958 66.3727 66.3992 66.4762 66.5933 66.6951 66.7635 66.8091 66.9485 67.1645 67.6501 67.9073 70.2926 71.0197 72.3735 72.5059 72.7985 72.9309 73.9303 74.2306 74.2681 74.4442 75.3164 76.0816 77.8427 79.4349 79.5462 79.6557 79.7968 79.8872 80.1351 80.1715 80.2015 80.4218 80.5217 80.6521 80.7457 81.4700 83.1657 84.1961 87.6916 88.3406 88.5863 93.9650 103.1349 1689.6447 11813.5159</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">-0.377274 -0.127079 0.172039 0.104604 0.102215 -0.168014 0.063130 0.090923 0.092079 -0.180556 0.080602 0.065993 0.088405 -0.163870 0.088303 0.060873 0.102249 -0.179874 0.065637 0.093649 0.083691 -0.160144 0.089241 0.061211 0.087931 -0.165694 0.107528 0.062169 0.086147 0.061354 -0.164298 0.110794 0.110892 -0.081929 -0.065202 -0.010812 -0.263157 0.035587 -0.059341</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">-1.060905 0.012737 0.148526 0.824831 0.820284 -0.203818 0.031073 0.045997 0.046945 -0.205099 0.040671 0.032594 0.045010 -0.201717 0.046846 0.029719 0.053335 -0.203650 0.032929 0.049473 0.041996 -0.204459 0.046171 0.030135 0.045246 -0.200650 0.053838 0.030548 0.044471 0.137439 -0.042965 0.060233 0.063976 -0.056844 -0.049557 -0.295549 -0.108363 0.065570 -0.047019</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">16.3773 1.1271 0.8280 14.8954 14.8978 6.1680 0.9369 0.9091 0.9079 6.1806 0.9194 0.9340 0.9116 6.1639 0.9117 0.9391 0.8978 6.1799 0.9344 0.9064 0.9163 6.1601 0.9108 0.9388 0.9121 6.1657 0.8925 0.9378 0.9139 5.9386 8.1643 0.8892 0.8891 1.0819 1.0652 5.0108 7.2632 0.9644 1.0593</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">-0.3773 -0.1271 0.1720 0.1046 0.1022 -0.1680 0.0631 0.0909 0.0921 -0.1806 0.0806 0.0660 0.0884 -0.1639 0.0883 0.0609 0.1022 -0.1799 0.0656 0.0936 0.0837 -0.1601 0.0892 0.0612 0.0879 -0.1657 0.1075 0.0622 0.0861 0.0614 -0.1643 0.1108 0.1109 -0.0819 -0.0652 -0.0108 -0.2632 0.0356 -0.0593</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">5.0920 0.9254 1.0174 4.1480 4.1328 3.8717 0.9873 0.9899 0.9891 3.8862 1.0098 0.9883 0.9867 3.8608 0.9887 0.9866 1.0106 3.8819 0.9888 1.0085 0.9859 3.8706 0.9885 0.9870 0.9895 3.8630 1.0075 0.9872 0.9900 3.6510 2.4882 0.9939 0.9933 0.9597 0.9651 3.6073 3.2223 0.9689 1.0214</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">5.0920 0.9254 1.0174 4.1480 4.1328 3.8717 0.9873 0.9899 0.9891 3.8862 1.0098 0.9883 0.9867 3.8608 0.9887 0.9866 1.0106 3.8819 0.9888 1.0085 0.9859 3.8706 0.9885 0.9870 0.9895 3.8630 1.0075 0.9872 0.9900 3.6510 2.4882 0.9939 0.9933 0.9597 0.9651 3.6073 3.2223 0.9689 1.0214</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">0.3840 0.2776 0.7235 0.7185 1.2334 0.2226 0.1711 0.3719 0.8072 0.4528 0.2097 0.5058 0.1342 1.0202 1.0056 1.0090 1.0092 1.0234 1.0027 0.9522 0.9590 0.9596 0.9575 0.9494 0.9612 0.9556 0.9481 0.9547 0.9498 0.9585 0.9599 0.9599 0.9503 0.9608 0.9499 0.9501 0.9566 2.2042 0.9630 0.9661 0.9434 0.9532 1.0130</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">-0.048726811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1209.460112887880</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.19786 -0.97185 0.22601 25.91714 -25.64528 0.27186 21.45036 -22.59035 -1.13999</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.19355</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.03377</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">-1209.46011289</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31959816</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02000258</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">-1209.11767961</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02283512</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31959816</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34243328</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1209.11767961</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.11673540</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">0.03554523</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01562965</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02084607</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07202095</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1209.11673540</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07202095</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1209.18875634</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27135654</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
