<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">10s7p1d 7s4p1d 7s4p1d 4s1p 7s4p1d 14s9p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">4s3p1d 3s2p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 3 3 4 4 3 4 1 3 5 6 3 5 3 4 3 4 4 4 4 4 4 3 4 3 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="P" id="a1" x3="-2.199058" y3="0.314288" z3="0.275956"/>
                  <atom elementType="N" id="a2" x3="-0.008657" y3="-1.063945" z3="-0.913155"/>
                  <atom elementType="C" id="a3" x3="1.211911" y3="-1.753693" z3="-1.224184"/>
                  <atom elementType="C" id="a4" x3="-1.228795" y3="-1.773474" z3="-1.177953"/>
                  <atom elementType="C" id="a5" x3="-2.395957" y3="-0.79149" z3="-1.186511"/>
                  <atom elementType="H" id="a6" x3="-3.378805" y3="-1.289889" z3="-1.207725"/>
                  <atom elementType="H" id="a7" x3="-2.314079" y3="-0.139055" z3="-2.071323"/>
                  <atom elementType="C" id="a8" x3="2.361722" y3="-0.752817" z3="-1.276666"/>
                  <atom elementType="H" id="a9" x3="2.235264" y3="-0.101582" z3="-2.157099"/>
                  <atom elementType="P" id="a10" x3="2.202764" y3="0.348863" z3="0.193409"/>
                  <atom elementType="C" id="a11" x3="0.021382" y3="1.659469" z3="1.805726"/>
                  <atom elementType="O" id="a12" x3="0.034151" y3="2.348723" z3="2.735508"/>
                  <atom elementType="Mn" id="a13" x3="0.003393" y3="0.56511" z3="0.420333"/>
                  <atom elementType="C" id="a14" x3="-0.031389" y3="1.844596" z3="-0.79864"/>
                  <atom elementType="O" id="a15" x3="-0.055314" y3="2.658526" z3="-1.621246"/>
                  <atom elementType="C" id="a16" x3="-3.28187" y3="1.745881" z3="-0.06611"/>
                  <atom elementType="H" id="a17" x3="-4.317489" y3="1.436574" z3="-0.273459"/>
                  <atom elementType="C" id="a18" x3="3.250358" y3="1.796944" z3="-0.186894"/>
                  <atom elementType="H" id="a19" x3="2.811311" y3="2.344828" z3="-1.032926"/>
                  <atom elementType="H" id="a20" x3="1.469029" y3="-2.562743" z3="-0.491538"/>
                  <atom elementType="H" id="a21" x3="1.130234" y3="-2.267764" z3="-2.202629"/>
                  <atom elementType="H" id="a22" x3="3.351039" y3="-1.235116" z3="-1.335944"/>
                  <atom elementType="H" id="a23" x3="-1.444841" y3="-2.586409" z3="-0.436404"/>
                  <atom elementType="H" id="a24" x3="-1.175862" y3="-2.286435" z3="-2.158953"/>
                  <atom elementType="C" id="a25" x3="3.162697" y3="-0.504463" z3="1.499607"/>
                  <atom elementType="H" id="a26" x3="4.216151" y3="-0.642528" z3="1.21101"/>
                  <atom elementType="C" id="a27" x3="-3.0961" y3="-0.551251" z3="1.618234"/>
                  <atom elementType="H" id="a28" x3="-2.617158" y3="-1.52436" z3="1.797575"/>
                  <atom elementType="H" id="a29" x3="0.019471" y3="-1.079846" z3="0.599963"/>
                  <atom elementType="H" id="a30" x3="0.033407" y3="-0.775805" z3="1.497653"/>
                  <atom elementType="H" id="a31" x3="-4.157397" y3="-0.705995" z3="1.369657"/>
                  <atom elementType="H" id="a32" x3="-3.019739" y3="0.038209" z3="2.543894"/>
                  <atom elementType="H" id="a33" x3="-2.882853" y3="2.299148" z3="-0.928298"/>
                  <atom elementType="H" id="a34" x3="-3.272443" y3="2.418309" z3="0.804512"/>
                  <atom elementType="H" id="a35" x3="2.705861" y3="-1.485146" z3="1.69466"/>
                  <atom elementType="H" id="a36" x3="3.112228" y3="0.08234" z3="2.428715"/>
                  <atom elementType="H" id="a37" x3="3.263351" y3="2.468535" z3="0.684325"/>
                  <atom elementType="H" id="a38" x3="4.282086" y3="1.503463" z3="-0.433082"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
               </bondArray>
               <formula concise="C10H22MnNO2P2">
                  <atomArray count="10 22 1 1 2 2" elementType="C H Mn N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.998071</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C8H20NP2.2CO.Mn.2H/c1-10(2)7-5-9-6-8-11(3)4;2*1-2;;;/h5-8H2,1-4H3;;;;;/q-1;;;+1;;/rC10H22MnNO2P2/c1-15(2)7-5-12-6-8-16(3,4)11(12,15,9-13)10-14/h5-8,11H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1991,.3143,.276;-.0087,-1.0639,-.9132;1.2119,-1.7537,-1.2242;-1.2288,-1.7735,-1.178;-2.396,-.7915,-1.1865;-3.3788,-1.2899,-1.2077;-2.3141,-.1391,-2.0713;2.3617,-.7528,-1.2767;2.2353,-.1016,-2.1571;2.2028,.3489,.1934;.0214,1.6595,1.8057;.0342,2.3487,2.7355;.0034,.5651,.4203;-.0314,1.8446,-.7986;-.0553,2.6585,-1.6212;-3.2819,1.7459,-.0661;-4.3175,1.4366,-.2735;3.2504,1.7969,-.1869;2.8113,2.3448,-1.0329;1.469,-2.5627,-.4915;1.1302,-2.2678,-2.2026;3.351,-1.2351,-1.3359;-1.4448,-2.5864,-.4364;-1.1759,-2.2864,-2.159;3.1627,-.5045,1.4996;4.2162,-.6425,1.211;-3.0961,-.5513,1.6182;-2.6172,-1.5244,1.7976;.0195,-1.0798,.6;.0334,-.7758,1.4977;-4.1574,-.706,1.3697;-3.0197,.0382,2.5439;-2.8829,2.2991,-.9283;-3.2724,2.4183,.8045;2.7059,-1.4851,1.6947;3.1122,.0823,2.4287;3.2634,2.4685,.6843;4.2821,1.5035,-.4331;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4</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">1070</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-4_nebtsh_noew_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">160</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2008.1401134029 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">7.305e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.017 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">0.012 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030 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">
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                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-4852.35521611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">2421.06963577</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00421960</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.000056307020</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.000056307020</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">160.000112614040</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-133.453302592871</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-5.801323310400</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-139.254625903271</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="359">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="359">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="359" units="nonsi:electronvolt">-6414.7220 -2101.2744 -2101.2736 -746.0846 -638.7299 -638.6650 -638.6007 -523.6465 -523.4165 -390.4617 -280.3770 -280.2472 -279.0078 -279.0077 -278.6293 -278.6286 -278.6216 -278.6213 -278.5269 -278.5262 -180.3438 -180.3431 -129.7313 -129.7305 -129.7287 -129.7280 -129.6693 -129.6684 -86.0485 -54.8554 -54.6389 -54.4784 -30.0451 -29.8302 -24.5469 -22.0529 -21.4497 -20.6000 -19.4339 -19.4115 -19.4105 -17.1501 -16.6769 -15.1448 -14.9893 -14.6065 -14.3539 -13.9777 -13.2373 -12.8635 -12.6261 -12.3450 -12.2239 -12.1614 -12.0853 -11.9199 -11.7729 -11.6370 -11.6127 -11.5019 -11.4700 -11.4076 -11.3219 -11.1720 -11.1211 -10.7571 -10.5852 -10.1927 -10.0024 -9.6479 -9.5025 -9.1990 -8.8740 -8.3019 -7.9376 -7.2884 -6.4465 -5.9372 -5.6963 -4.8037 0.3139 0.6877 0.9397 1.2080 1.2459 1.4126 1.7192 1.7878 1.8598 2.1500 2.3545 2.4798 2.6838 2.7359 2.7870 2.8165 2.9831 3.2087 3.2200 3.5995 3.9183 3.9906 4.0567 4.1281 4.2624 4.3562 4.4630 4.6608 4.6894 4.8880 4.9033 5.0427 5.3334 5.5084 6.1504 6.6159 6.6768 7.8498 8.0150 8.6779 9.1660 9.6077 9.7363 9.7703 10.2588 10.6997 10.8968 10.9891 11.2552 11.4190 12.1537 12.2219 13.1280 13.4872 13.5889 13.9078 14.4558 14.6080 15.0608 15.1678 15.6776 15.6855 15.8828 15.8892 16.2661 16.4609 16.5152 16.8751 16.9248 17.0825 17.3921 17.4332 17.6869 17.7207 17.7903 17.9785 18.2324 18.2846 18.3200 18.4250 18.5438 18.7120 18.7426 18.8742 18.8768 19.0695 19.1404 19.3852 19.4128 19.4938 19.6526 19.7450 19.8384 19.9698 20.1193 20.3015 20.4015 20.5838 20.8803 20.9876 21.2834 21.4925 21.8751 21.8843 22.5963 22.9905 23.1970 23.2904 23.8297 24.1094 24.9274 25.7306 25.9062 26.1397 26.2776 27.2419 27.2819 27.6848 28.0408 28.1401 28.2923 28.7623 29.1070 29.6004 29.7503 30.6770 30.6890 30.9492 31.1585 31.7528 31.7608 32.1062 32.4653 32.9890 33.4999 33.7584 34.1794 34.5308 34.7887 35.5347 36.8439 37.4691 38.2774 39.1655 39.7391 40.2425 40.3594 40.5975 40.6439 41.0109 41.5020 41.5258 41.7323 41.9233 42.4587 42.5824 43.3729 44.1714 44.2212 44.9782 45.4406 45.5302 45.8286 46.6188 47.2337 47.2606 47.3725 47.5440 47.7913 47.8901 47.9444 48.1692 48.3421 48.4883 48.6688 49.0500 49.1156 49.2103 49.3889 49.5626 49.6334 50.1526 50.1945 50.7240 50.9912 51.0923 51.0962 51.6967 51.9741 52.0226 52.2872 52.9949 53.0552 53.2361 53.2721 53.3548 53.4182 53.6576 53.7613 53.8615 54.1354 54.2753 54.3348 54.8841 55.6384 56.1041 56.9863 57.2179 57.6810 58.7613 59.1134 60.3310 60.7644 60.8675 61.1089 61.3634 61.4284 61.4784 63.2960 63.8588 64.6924 66.0347 66.0976 66.4595 66.4973 66.5380 66.6530 66.6721 66.7303 66.9651 67.1422 67.7745 67.8038 68.4058 71.2423 71.3819 72.4887 72.5510 72.6875 72.8029 72.9122 72.9838 73.6855 73.7979 74.0216 74.3013 75.0334 75.3438 77.0222 78.0843 78.2121 79.3711 79.4070 79.7402 79.7483 80.1976 80.2772 80.2797 80.5214 81.0965 81.7151 81.8284 84.4389 84.7250 86.4902 86.5145 87.3935 87.8961 89.5074 91.5123 95.5949 96.7742 97.6941 98.3617 98.6402 99.0711 100.6124 108.4377 109.2874</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="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">0.124068 -0.511929 0.127247 0.127229 -0.126065 0.052414 0.072914 -0.126143 0.072953 0.124282 0.148453 -0.140828 -0.419213 0.146037 -0.141748 -0.180851 0.066471 -0.180814 0.090598 -0.001324 0.023228 0.052389 -0.001322 0.023215 -0.172955 0.064031 -0.172888 0.076312 0.179526 -0.044752 0.064055 0.087793 0.090636 0.088209 0.076312 0.087774 0.088227 0.066463</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.789898 -0.233582 -0.001887 -0.001886 -0.183812 0.026677 0.038804 -0.183801 0.038798 0.789790 0.063900 -0.067556 -0.827450 0.075968 -0.063317 -0.217306 0.032589 -0.217320 0.043559 -0.007722 0.017640 0.026654 -0.007726 0.017641 -0.220819 0.030920 -0.220825 0.038219 0.096515 0.006838 0.030923 0.043107 0.043536 0.044576 0.038205 0.043082 0.044576 0.032593</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">14.8759 7.5119 5.8728 5.8728 6.1261 0.9476 0.9271 6.1261 0.9270 14.8757 5.8515 8.1408 25.4192 5.8540 8.1417 6.1809 0.9335 6.1808 0.9094 1.0013 0.9768 0.9476 1.0013 0.9768 6.1730 0.9360 6.1729 0.9237 0.8205 1.0448 0.9359 0.9122 0.9094 0.9118 0.9237 0.9122 0.9118 0.9335</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">15.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 15.0000 6.0000 8.0000 25.0000 6.0000 8.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">0.1241 -0.5119 0.1272 0.1272 -0.1261 0.0524 0.0729 -0.1261 0.0730 0.1243 0.1485 -0.1408 -0.4192 0.1460 -0.1417 -0.1809 0.0665 -0.1808 0.0906 -0.0013 0.0232 0.0524 -0.0013 0.0232 -0.1730 0.0640 -0.1729 0.0763 0.1795 -0.0448 0.0641 0.0878 0.0906 0.0882 0.0763 0.0878 0.0882 0.0665</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">4.1454 3.0336 3.9824 3.9825 3.8581 0.9828 0.9876 3.8584 0.9876 4.1449 3.7501 2.4659 6.6873 3.6925 2.4618 3.8943 0.9856 3.8944 0.9982 0.9752 0.9803 0.9828 0.9752 0.9803 3.8700 0.9869 3.8701 1.0003 0.9449 0.9654 0.9869 0.9860 0.9984 0.9863 1.0003 0.9859 0.9862 0.9856</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">4.1454 3.0336 3.9824 3.9825 3.8581 0.9828 0.9876 3.8584 0.9876 4.1449 3.7501 2.4659 6.6873 3.6925 2.4618 3.8943 0.9856 3.8944 0.9982 0.9752 0.9803 0.9828 0.9752 0.9803 3.8700 0.9869 3.8701 1.0003 0.9449 0.9654 0.9869 0.9860 0.9984 0.9863 1.0003 0.9859 0.9862 0.9856</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -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">0.9523 0.9642 1.0195 0.9908 1.0391 1.0391 0.5995 0.2301 1.0399 0.9228 0.9325 1.0400 0.9228 0.9325 0.9315 0.9315 0.9315 0.9525 0.9315 0.9639 1.0195 0.9907 2.2062 1.4665 0.2128 1.3795 0.1917 0.2690 0.4292 2.1938 0.9509 0.9561 0.9598 0.9561 0.9598 0.9509 0.9487 0.9564 0.9602 0.9564 0.9487 0.9602 0.4319</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 4 0 12 0 15 0 26 1 2 1 3 1 12 1 28 2 7 2 19 2 20 3 4 3 22 3 23 4 5 4 6 7 8 7 9 7 21 9 12 9 17 9 24 10 11 10 12 11 12 12 13 12 14 12 28 12 29 13 14 15 16 15 32 15 33 17 18 17 36 17 37 24 25 24 34 24 35 26 27 26 30 26 31 28 29</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051516543</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2431.337096888151</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.04615 -0.04227 0.00388 -14.53976 13.59828 -0.94149 -3.87369 3.67879 -0.19490</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.96146</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.44383</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">305.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2431.33709689</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.30632816</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01809024</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">-2431.00984595</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02092278</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.30632816</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32725094</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2431.00984595</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2431.00890174</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">0.03163142</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01569108</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02045142</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06777391</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-2431.00890174</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.06777391</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-2431.07667565</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.26042123</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
