<?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">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 1 1 1 1 1 2 2 2 2 3 1 2 2 2 1 1 1 1 2 2 1 2 1 2 2 2 2 2 2 3 2 1 2 2 4 1 2 2 2 1 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.062299"
                        y3="-0.465909"
                        z3="-1.082956"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.669131"
                        y3="0.263969"
                        z3="0.044444"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.347461"
                        y3="0.675665"
                        z3="0.173882"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.408361"
                        y3="0.377079"
                        z3="-0.820479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.813106"
                        y3="-0.330073"
                        z3="-1.944301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.141215"
                        y3="-0.746192"
                        z3="-2.065307"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.095071"
                        y3="-0.776303"
                        z3="-1.166481"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.045519"
                        y3="1.238758"
                        z3="1.045916"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.099114"
                        y3="-0.559296"
                        z3="-2.722609"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.451543"
                        y3="-1.291177"
                        z3="-2.947726"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.631135"
                        y3="0.508883"
                        z3="0.948194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.329089"
                        y3="1.315119"
                        z3="2.070403"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.255946"
                        y3="1.415266"
                        z3="2.626726"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.577548"
                        y3="0.84314"
                        z3="2.709695"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.982378"
                        y3="2.304781"
                        z3="1.764107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.062411"
                        y3="0.764427"
                        z3="-0.62231"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.186163"
                        y3="2.27942"
                        z3="-0.40812"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.667693"
                        y3="-0.007021"
                        z3="0.58333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.609847"
                        y3="2.725859"
                        z3="-0.100624"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.530476"
                        y3="2.578606"
                        z3="0.412369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.794542"
                        y3="2.778766"
                        z3="-1.299514"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.088291"
                        y3="0.476056"
                        z3="0.904943"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.040631"
                        y3="0.198384"
                        z3="1.455422"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.152068"
                        y3="1.983874"
                        z3="1.11356"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.620962"
                        y3="3.80235"
                        z3="0.072065"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.257665"
                        y3="2.540961"
                        z3="-0.960974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.445477"
                        y3="-0.042035"
                        z3="1.797967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.753144"
                        y3="0.194093"
                        z3="0.084384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.181529"
                        y3="2.281132"
                        z3="1.314716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.570257"
                        y3="2.256937"
                        z3="2.000414"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.836146"
                        y3="0.359218"
                        z3="-1.739392"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.769579"
                        y3="1.015152"
                        z3="-2.434453"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.746198"
                        y3="-1.512213"
                        z3="0.335549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.336715"
                        y3="-1.999763"
                        z3="1.112162"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.226234"
                        y3="-1.688072"
                        z3="-0.625613"/>
                  <atom elementType="N"
                        id="a36"
                        x3="0.427655"
                        y3="-2.237281"
                        z3="0.295381"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.200423"
                        y3="-2.36742"
                        z3="1.632498"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.184746"
                        y3="-2.814026"
                        z3="1.517767"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.427963"
                        y3="-3.000404"
                        z3="2.255626"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.302225"
                        y3="-1.383689"
                        z3="2.079316"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.565435"
                        y3="-3.557654"
                        z3="-0.368542"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.912684"
                        y3="-3.402611"
                        z3="-1.386679"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.285737"
                        y3="-4.158395"
                        z3="0.182766"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.401974"
                        y3="-4.053335"
                        z3="-0.379449"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.19441"
                        y3="-1.666143"
                        z3="-0.291447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
               </bondArray>
               <formula concise="C16H26NO2">
                  <atomArray count="16 26 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41,12,24,19,6,22,5,1,17,3,33,4,18,2,16,36,31,11/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3,17.4/rA:45nC3C3C3C3C3C3HHHHOCHHHCCCCHHCHCHHHHHHOHCHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s5;s6;s2;s11;s12;s12;s12;s4;s16;s16;s17;s17;s17;s18;s18;s19s22;s19;s19;s22;s22;s24;s24;s16;s31;s18;s33;s33;s33;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:-3.0623,-.4659,-1.083;-2.6691,.264,.0444;-1.3475,.6757,.1739;-.4084,.3771,-.8205;-.8131,-.3301,-1.9443;-2.1412,-.7462,-2.0653;-4.0951,-.7763,-1.1665;-1.0455,1.2388,1.0459;-.0991,-.5593,-2.7226;-2.4515,-1.2912,-2.9477;-3.6311,.5089,.9482;-3.3291,1.3151,2.0704;-4.2559,1.4153,2.6267;-2.5775,.8431,2.7097;-2.9824,2.3048,1.7641;1.0624,.7644,-.6223;1.1862,2.2794,-.4081;1.6677,-.007,.5833;2.6098,2.7259,-.1006;.5305,2.5786,.4124;.7945,2.7788,-1.2995;3.0883,.4761,.9049;1.0406,.1984,1.4554;3.1521,1.9839,1.1136;2.621,3.8024,.0721;3.2577,2.541,-.961;3.4455,-.042,1.798;3.7531,.1941,.0844;4.1815,2.2811,1.3147;2.5703,2.2569,2.0004;1.8361,.3592,-1.7394;1.7696,1.0152,-2.4345;1.7462,-1.5122,.3355;2.3367,-1.9998,1.1122;2.2262,-1.6881,-.6256;.4277,-2.2373,.2954;-.2004,-2.3674,1.6325;-1.1847,-2.814,1.5178;.428,-3.0004,2.2556;-.3022,-1.3837,2.0793;.5654,-3.5577,-.3685;.9127,-3.4026,-1.3867;1.2857,-4.1584,.1828;-.402,-4.0533,-.3794;-.1944,-1.6661,-.2914;</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">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <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">1217</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">tramadol_bare_11</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">1</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">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">953</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1617.5584847664 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">50</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <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">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <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">1217</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">tramadol_bare_11</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">1</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">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">953</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1620.2374465074 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-3.062299"
                                 y3="-0.465909"
                                 z3="-1.082956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.669131"
                                 y3="0.263969"
                                 z3="0.044444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.347461"
                                 y3="0.675665"
                                 z3="0.173882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.408361"
                                 y3="0.377079"
                                 z3="-0.820479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.813106"
                                 y3="-0.330073"
                                 z3="-1.944301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.141215"
                                 y3="-0.746192"
                                 z3="-2.065307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-4.095071"
                                 y3="-0.776303"
                                 z3="-1.166481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.045519"
                                 y3="1.238758"
                                 z3="1.045916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.099114"
                                 y3="-0.559296"
                                 z3="-2.722609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.451543"
                                 y3="-1.291177"
                                 z3="-2.947726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.631135"
                                 y3="0.508883"
                                 z3="0.948194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.329089"
                                 y3="1.315119"
                                 z3="2.070403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.255946"
                                 y3="1.415266"
                                 z3="2.626726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.577548"
                                 y3="0.84314"
                                 z3="2.709695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.982378"
                                 y3="2.304781"
                                 z3="1.764107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.062411"
                                 y3="0.764427"
                                 z3="-0.62231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.186163"
                                 y3="2.27942"
                                 z3="-0.40812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.667693"
                                 y3="-0.007021"
                                 z3="0.58333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.609847"
                                 y3="2.725859"
                                 z3="-0.100624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.530476"
                                 y3="2.578606"
                                 z3="0.412369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.794542"
                                 y3="2.778766"
                                 z3="-1.299514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.088291"
                                 y3="0.476056"
                                 z3="0.904943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.040631"
                                 y3="0.198384"
                                 z3="1.455422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.152068"
                                 y3="1.983874"
                                 z3="1.11356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.620962"
                                 y3="3.80235"
                                 z3="0.072065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.257665"
                                 y3="2.540961"
                                 z3="-0.960974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.445477"
                                 y3="-0.042035"
                                 z3="1.797967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.753144"
                                 y3="0.194093"
                                 z3="0.084384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.181529"
                                 y3="2.281132"
                                 z3="1.314716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.570257"
                                 y3="2.256937"
                                 z3="2.000414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.836146"
                                 y3="0.359218"
                                 z3="-1.739392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.769579"
                                 y3="1.015152"
                                 z3="-2.434453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.746198"
                                 y3="-1.512213"
                                 z3="0.335549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.336715"
                                 y3="-1.999763"
                                 z3="1.112162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.226234"
                                 y3="-1.688072"
                                 z3="-0.625613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a36"
                                 x3="0.427655"
                                 y3="-2.237281"
                                 z3="0.295381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.200423"
                                 y3="-2.36742"
                                 z3="1.632498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.184746"
                                 y3="-2.814026"
                                 z3="1.517767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.427963"
                                 y3="-3.000404"
                                 z3="2.255626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.302225"
                                 y3="-1.383689"
                                 z3="2.079316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.565435"
                                 y3="-3.557654"
                                 z3="-0.368542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.912684"
                                 y3="-3.402611"
                                 z3="-1.386679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.285737"
                                 y3="-4.158395"
                                 z3="0.182766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.401974"
                                 y3="-4.053335"
                                 z3="-0.379449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.19441"
                                 y3="-1.666143"
                                 z3="-0.291447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H26NO2">
                           <atomArray count="16 26 1 2" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41,12,24,19,6,22,5,1,17,3,33,4,18,2,16,36,31,11/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3,17.4/rA:45nC3C3C3C3C3C3HHHHOCHHHCCCCHHCHCHHHHHHOHCHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s5;s6;s2;s11;s12;s12;s12;s4;s16;s16;s17;s17;s17;s18;s18;s19s22;s19;s19;s22;s22;s24;s24;s16;s31;s18;s33;s33;s33;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:-3.0623,-.4659,-1.083;-2.6691,.264,.0444;-1.3475,.6757,.1739;-.4084,.3771,-.8205;-.8131,-.3301,-1.9443;-2.1412,-.7462,-2.0653;-4.0951,-.7763,-1.1665;-1.0455,1.2388,1.0459;-.0991,-.5593,-2.7226;-2.4515,-1.2912,-2.9477;-3.6311,.5089,.9482;-3.3291,1.3151,2.0704;-4.2559,1.4153,2.6267;-2.5775,.8431,2.7097;-2.9824,2.3048,1.7641;1.0624,.7644,-.6223;1.1862,2.2794,-.4081;1.6677,-.007,.5833;2.6098,2.7259,-.1006;.5305,2.5786,.4124;.7945,2.7788,-1.2995;3.0883,.4761,.9049;1.0406,.1984,1.4554;3.1521,1.9839,1.1136;2.621,3.8024,.0721;3.2577,2.541,-.961;3.4455,-.042,1.798;3.7531,.1941,.0844;4.1815,2.2811,1.3147;2.5703,2.2569,2.0004;1.8361,.3592,-1.7394;1.7696,1.0152,-2.4345;1.7462,-1.5122,.3355;2.3367,-1.9998,1.1122;2.2262,-1.6881,-.6256;.4277,-2.2373,.2954;-.2004,-2.3674,1.6325;-1.1847,-2.814,1.5178;.428,-3.0004,2.2556;-.3022,-1.3837,2.0793;.5654,-3.5577,-.3685;.9127,-3.4026,-1.3867;1.2857,-4.1584,.1828;-.402,-4.0533,-.3794;-.1944,-1.6661,-.2914;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">elprop</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Dipole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Quadrupole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Polar 1</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.976686"
                              y3="-0.596699"
                              z3="-1.104297"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.62257"
                              y3="0.165727"
                              z3="0.016771"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.326056"
                              y3="0.655662"
                              z3="0.139899"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.374473"
                              y3="0.401388"
                              z3="-0.857047"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.741271"
                              y3="-0.328311"
                              z3="-1.980191"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-2.044662"
                              y3="-0.823189"
                              z3="-2.094055"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-3.989849"
                              y3="-0.970873"
                              z3="-1.179376"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.05006"
                              y3="1.233982"
                              z3="1.010359"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.012531"
                              y3="-0.528006"
                              z3="-2.753305"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.326287"
                              y3="-1.391348"
                              z3="-2.972912"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-3.596261"
                              y3="0.357271"
                              z3="0.928687"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.34165"
                              y3="1.241389"
                              z3="2.011051"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-4.270222"
                              y3="1.302693"
                              z3="2.572566"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.551316"
                              y3="0.853903"
                              z3="2.662063"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.067084"
                              y3="2.235073"
                              z3="1.647328"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.081865"
                              y3="0.815352"
                              z3="-0.636458"/>
                        <atom elementType="C"
                              id="a17"
                              x3="1.195816"
                              y3="2.319139"
                              z3="-0.355381"/>
                        <atom elementType="C"
                              id="a18"
                              x3="1.677085"
                              y3="0.003968"
                              z3="0.543933"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.62873"
                              y3="2.748095"
                              z3="-0.050571"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.553391"
                              y3="2.575753"
                              z3="0.490392"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.792827"
                              y3="2.859178"
                              z3="-1.218407"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.112839"
                              y3="0.448314"
                              z3="0.850977"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.066834"
                              y3="0.213922"
                              z3="1.426736"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.190947"
                              y3="1.948579"
                              z3="1.1211"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.647511"
                              y3="3.816272"
                              z3="0.173083"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.259704"
                              y3="2.59771"
                              z3="-0.930525"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.481499"
                              y3="-0.10885"
                              z3="1.716804"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.753266"
                              y3="0.19237"
                              z3="0.002812"/>
                        <atom elementType="H"
                              id="a29"
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                        <bond atomRefs2="a2 a11" order="S"/>
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                        <bond atomRefs2="a3 a4" order="S"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a31" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a33" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
                        <bond atomRefs2="a24 a29" order="S"/>
                        <bond atomRefs2="a24 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a36 a45" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
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                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                     </bondArray>
                     <formula concise="C16H26NO2">
                        <atomArray count="16 26 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">238.17669999999998</scalar>
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                              inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
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               </module>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a31" order="S"/>
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                        <bond atomRefs2="a17 a21" order="S"/>
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                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a33" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
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                        <bond atomRefs2="a36 a41" order="S"/>
                        <bond atomRefs2="a36 a45" order="S"/>
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                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                     </bondArray>
                     <formula concise="C16H26NO2">
                        <atomArray count="16 26 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">238.17669999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
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                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a31" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a33" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a24 a29" order="S"/>
                        <bond atomRefs2="a24 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a36 a41" order="S"/>
                        <bond atomRefs2="a36 a45" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                     </bondArray>
                     <formula concise="C16H26NO2">
                        <atomArray count="16 26 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">238.17669999999998</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
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                     </formula>
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a31" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
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                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a33" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
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                        <bond atomRefs2="a24 a30" order="S"/>
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                        <bond atomRefs2="a33 a34" order="S"/>
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                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a36 a41" order="S"/>
                        <bond atomRefs2="a36 a45" order="S"/>
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                        <bond atomRefs2="a37 a40" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                     </bondArray>
                     <formula concise="C16H26NO2">
                        <atomArray count="16 26 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">238.17669999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
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               </module>
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                        <atom elementType="H"
                              id="a29"
                              x3="4.200083"
                              y3="2.264028"
                              z3="1.319413"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.587023"
                              y3="2.230748"
                              z3="2.010925"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.860662"
                              y3="0.406003"
                              z3="-1.751089"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.771302"
                              y3="1.066762"
                              z3="-2.441888"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.717755"
                              y3="-1.50259"
                              z3="0.307505"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.322451"
                              y3="-2.005898"
                              z3="1.063446"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.161364"
                              y3="-1.680717"
                              z3="-0.67084"/>
                        <atom elementType="N"
                              id="a36"
                              x3="0.381871"
                              y3="-2.202747"
                              z3="0.309118"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-0.203176"
                              y3="-2.32148"
                              z3="1.670294"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.194279"
                              y3="-2.762831"
                              z3="1.58824"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.443711"
                              y3="-2.957492"
                              z3="2.272729"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-0.281075"
                              y3="-1.333771"
                              z3="2.114019"/>
                        <atom elementType="C"
                              id="a41"
                              x3="0.479511"
                              y3="-3.532232"
                              z3="-0.351962"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.800357"
                              y3="-3.386482"
                              z3="-1.38109"/>
                        <atom elementType="H"
                              id="a43"
                              x3="1.207158"
                              y3="-4.138811"
                              z3="0.184963"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-0.497255"
                              y3="-4.011306"
                              z3="-0.329865"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-0.247815"
                              y3="-1.623082"
                              z3="-0.260091"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a31" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a21" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a33" order="S"/>
                        <bond atomRefs2="a18 a23" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a22 a27" order="S"/>
                        <bond atomRefs2="a22 a28" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a24 a29" order="S"/>
                        <bond atomRefs2="a24 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a36 a41" order="S"/>
                        <bond atomRefs2="a36 a45" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                     </bondArray>
                     <formula concise="C16H26NO2">
                        <atomArray count="16 26 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">238.17669999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41,12,24,19,6,22,5,1,17,3,33,4,18,2,16,36,31,11/E:(1,2)/CRV:6.3,8.3,9.3,11.3,13.3,15.3,17.4/rA:45nC3C3C3C3C3C3HHHHOCHHHCCCCHHCHCHHHHHHOHCHHN4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s5;s6;s2;s11;s12;s12;s12;s4;s16;s16;s17;s17;s17;s18;s18;s19s22;s19;s19;s22;s22;s24;s24;s16;s31;s18;s33;s33;s33;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:-3.0204,-.5306,-1.0887;-2.6429,.2143,.0366;-1.3324,.6649,.1607;-.3895,.3892,-.839;-.7771,-.3289,-1.9627;-2.0952,-.7839,-2.0777;-4.0449,-.8721,-1.1659;-1.0397,1.2339,1.0319;-.0568,-.5444,-2.7398;-2.3941,-1.3401,-2.9586;-3.6116,.4318,.9487;-3.3204,1.2682,2.0595;-4.2469,1.3532,2.6213;-2.5505,.8243,2.6985;-3.0004,2.2602,1.7299;1.0734,.7892,-.6293;1.1913,2.3001,-.3876;1.6686,.0027,.5681;2.6216,2.7366,-.0839;.5438,2.5802,.4468;.7937,2.8165,-1.2675;3.0978,.466,.8832;1.0472,.2142,1.4424;3.1679,1.9723,1.1179;2.6396,3.8114,.1058;3.2614,2.5569,-.9519;3.4594,-.07,1.7652;3.7502,.1949,.0487;4.2001,2.264,1.3194;2.587,2.2307,2.0109;1.8607,.406,-1.7511;1.7713,1.0668,-2.4419;1.7178,-1.5026,.3075;2.3225,-2.0059,1.0634;2.1614,-1.6807,-.6708;.3819,-2.2027,.3091;-.2032,-2.3215,1.6703;-1.1943,-2.7628,1.5882;.4437,-2.9575,2.2727;-.2811,-1.3338,2.114;.4795,-3.5322,-.352;.8004,-3.3865,-1.3811;1.2072,-4.1388,.185;-.4973,-4.0113,-.3299;-.2478,-1.6231,-.2601;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064054710251</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064248887468</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064122841836</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.054963253993</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.063974364803</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064258340700</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064237290198</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064279503216</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064281117529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064314338470</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064316126895</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064322284460</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064332504569</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064334217727</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064335129846</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064335142641</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="45">0.005501 -0.212153 -0.027107 -0.077403 -0.032615 -0.005553 0.031651 0.013569 0.014422 0.029902 0.307163 -0.041436 0.018655 -0.001405 0.008130 -0.225305 -0.005950 -0.060944 -0.014016 0.028996 0.030118 -0.003498 0.030475 -0.013882 0.025264 0.021599 0.023450 0.030933 0.026132 0.021656 0.325393 -0.125088 0.023090 0.034825 0.037488 0.447384 0.066407 0.028052 0.027784 0.019632 0.067213 0.027749 0.029448 0.026988 0.017286</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">6.1631 5.7758 6.3763 6.0037 6.2820 6.1061 0.8549 0.8942 0.8427 0.8468 8.2251 6.1436 0.8607 0.9150 0.8851 5.5154 6.2386 6.0284 6.1332 0.9099 0.8924 6.2188 0.9104 6.1502 0.8958 0.9198 0.9067 0.8905 0.8928 0.9237 8.3574 0.7968 6.3092 0.8506 0.8346 6.8451 6.2107 0.8534 0.8581 0.8715 6.2128 0.8551 0.8597 0.8607 0.8225</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="45">-0.1631 0.2242 -0.3763 -0.0037 -0.2820 -0.1061 0.1451 0.1058 0.1573 0.1532 -0.2251 -0.1436 0.1393 0.0850 0.1149 0.4846 -0.2386 -0.0284 -0.1332 0.0901 0.1076 -0.2188 0.0896 -0.1502 0.1042 0.0802 0.0933 0.1095 0.1072 0.0763 -0.3574 0.2032 -0.3092 0.1494 0.1654 0.1549 -0.2107 0.1466 0.1419 0.1285 -0.2128 0.1449 0.1403 0.1393 0.1775</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">3.9797 3.9974 3.9346 3.4328 3.9778 3.9944 1.0132 1.0241 1.0315 0.9970 2.1810 3.8862 0.9948 0.9834 0.9863 3.7055 3.9480 3.7935 3.8892 1.0087 1.0099 3.9561 1.0071 3.8903 1.0101 1.0213 1.0074 1.0129 1.0062 1.0106 2.1172 1.0377 3.9083 1.0016 1.0069 3.6003 3.8604 0.9932 1.0000 0.9985 3.8563 0.9938 0.9956 0.9939 1.0564</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">3.9797 3.9974 3.9346 3.4328 3.9778 3.9944 1.0132 1.0241 1.0315 0.9970 2.1810 3.8862 0.9948 0.9834 0.9863 3.7055 3.9480 3.7935 3.8892 1.0087 1.0099 3.9561 1.0071 3.8903 1.0101 1.0213 1.0074 1.0129 1.0062 1.0106 2.1172 1.0377 3.9083 1.0016 1.0069 3.6003 3.8604 0.9932 1.0000 0.9985 3.8563 0.9938 0.9956 0.9939 1.0564</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -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="46">1.3619 1.5264 0.9626 1.3775 1.2108 1.3329 0.9835 1.3175 0.8211 1.4203 0.9695 0.9641 0.9241 0.9857 0.9747 0.9775 0.9805 0.8769 1.0854 0.9351 0.9918 1.0023 0.9560 1.0045 0.9012 0.9234 1.0057 1.0044 0.9302 1.0022 1.0025 1.0011 1.0103 0.9987 1.0115 0.9933 0.8629 0.8957 0.8995 0.9191 0.9763 0.9794 0.9744 0.9769 0.9756 0.9742</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 1 0 5 0 6 1 2 1 10 2 3 2 7 3 4 3 15 4 5 4 8 5 9 10 11 11 12 11 13 11 14 15 16 15 17 15 30 16 18 16 19 16 20 17 21 17 22 17 32 18 23 18 24 18 25 21 23 21 26 21 27 23 28 23 29 30 31 32 33 32 34 32 35 35 36 35 40 35 44 36 37 36 38 36 39 40 41 40 42 40 43</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">-0.163087 0.224187 -0.376289 -0.003748 -0.281961 -0.106095 0.145058 0.105771 0.157285 0.153229 -0.225118 -0.143590 0.139315 0.084972 0.114892 0.484591 -0.238551 -0.028440 -0.133191 0.090088 0.107581 -0.218836 0.089625 -0.150208 0.104204 0.080235 0.093345 0.109458 0.107176 0.076298 -0.357383 0.203157 -0.309178 0.149425 0.165403 0.154864 -0.210671 0.146632 0.141868 0.128485 -0.212811 0.144883 0.140328 0.139319 0.177483</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="128">31.56 51.26 56.20 88.37 96.32 129.11 160.19 180.23 193.68 202.26 221.32 226.89 227.75 264.92 275.76 283.76 299.80 320.46 331.89 365.55 390.50 430.87 442.22 457.99 467.27 484.53 500.11 524.98 574.34 582.59 653.38 654.67 709.86 742.36 813.41 835.91 844.21 870.13 883.91 897.45 908.57 922.47 948.03 976.36 992.10 994.42 1019.89 1027.55 1036.26 1038.14 1046.44 1068.45 1073.05 1105.77 1114.42 1115.80 1121.65 1131.97 1149.96 1172.05 1181.64 1191.95 1203.62 1216.27 1219.40 1238.18 1253.81 1271.98 1283.72 1305.50 1316.94 1330.16 1332.01 1339.28 1352.29 1385.92 1387.11 1397.68 1407.90 1415.71 1418.01 1427.47 1454.97 1461.61 1467.39 1476.22 1482.86 1491.59 1493.41 1495.45 1499.94 1502.42 1505.47 1507.29 1511.91 1512.69 1513.76 1520.19 1523.38 1559.58 1675.24 1690.45 3051.60 3058.12 3071.05 3074.49 3084.47 3086.67 3105.35 3110.13 3112.05 3118.29 3119.85 3121.69 3131.48 3136.88 3174.97 3197.36 3200.82 3202.81 3208.43 3221.04 3221.09 3238.32 3241.86 3247.57 3323.95 3905.51</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="128">0.001371 0.002872 0.003708 0.001089 0.000911 0.001410 0.001182 0.000246 0.002007 0.002614 0.001605 0.008166 0.019425 0.002611 0.000925 0.000429 0.001466 0.000096 0.000175 0.000077 0.000108 0.000179 0.000105 0.000143 0.000184 0.000723 0.000349 0.000634 0.000550 0.000102 0.000109 0.000009 0.000153 0.001539 0.000416 0.003050 0.001006 0.000286 0.000295 0.001006 0.000404 0.001024 0.000079 0.000217 0.001348 0.001355 0.000472 0.000789 0.000094 0.001052 0.000297 0.000057 0.000543 0.002451 0.000388 0.000057 0.000077 0.000818 0.000152 0.000649 0.000055 0.000346 0.000600 0.000168 0.000312 0.000738 0.001329 0.000120 0.001160 0.001332 0.001344 0.000985 0.000509 0.002338 0.000172 0.000479 0.004435 0.000497 0.000501 0.000179 0.000400 0.000179 0.000198 0.000428 0.000634 0.000998 0.000079 0.000319 0.000076 0.000143 0.000274 0.000281 0.000294 0.000268 0.001151 0.001758 0.001536 0.000549 0.001044 0.004348 0.000778 0.005656 0.000552 0.000354 0.000348 0.000277 0.000346 0.000166 0.000018 0.000141 0.000261 0.000232 0.000427 0.000543 0.000519 0.000537 0.000035 0.000187 0.000000 0.000183 0.000014 0.000050 0.000049 0.000040 0.000001 0.000027 0.008460 0.000912</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               <formula concise="C16H26NO2">
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               </formula>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H26NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,17-18H,4-5,7,10,12H2,1-3H3">
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                  <scalar dataType="xsd:double"
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                     <scalar dataType="xsd:double" dictRef="cc:betae">72.000033335986</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">144.000066671971</scalar>
                     <scalar dataType="xsd:double"
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                             dictRef="o:correlationener"
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                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098061231</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">264.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-830.63605482</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-830.63511061</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">0.02709609</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01587374</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02024821</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06321804</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-830.63511061</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06321804</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-830.69832866</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.36572605</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098800856</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098594337</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.100471609</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098785001</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098533630</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098538938</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098533838</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098593421</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098559378</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098551165</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098555909</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098553719</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098536862</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098530653</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098529207</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="83">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="83">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="83"
                            units="nonsi:electronvolt">-526.8100 -526.2361 -399.3556 -284.8538 -284.8396 -284.7425 -284.7250 -284.6444 -283.8089 -283.5197 -283.3352 -283.0050 -282.9183 -282.7572 -282.7159 -282.5695 -282.5657 -282.2175 -282.1625 -35.8999 -35.3081 -35.0553 -30.6314 -29.9028 -28.4046 -28.0763 -27.9755 -27.3863 -26.7996 -26.4797 -25.7617 -25.4042 -23.8954 -23.5896 -23.0046 -22.6076 -22.1852 -21.9971 -21.0837 -20.9139 -20.6878 -19.8442 -19.7724 -19.4631 -19.1921 -19.1130 -19.0952 -18.6891 -18.4985 -18.3713 -18.2264 -18.0126 -17.9042 -17.6293 -17.4640 -17.4017 -17.0310 -16.8466 -16.4728 -16.3030 -16.1559 -15.9545 -15.7832 -15.4274 -15.1424 -14.9736 -14.7288 -14.4872 -14.2238 -13.7065 -12.8320 -11.9482 -1.7460 -1.2553 -0.9641 -0.4615 -0.0246 0.1226 0.3250 0.5246 0.7371 0.8587 1.0325</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">-0.163918 0.222833 -0.377058 -0.002868 -0.276925 -0.107012 0.145948 0.105480 0.153678 0.153236 -0.226571 -0.144308 0.140357 0.084995 0.116373 0.491417 -0.236418 -0.035491 -0.133854 0.089183 0.107197 -0.216556 0.089080 -0.150742 0.104261 0.081129 0.092456 0.110317 0.107468 0.075987 -0.358119 0.204108 -0.311644 0.149541 0.166202 0.159839 -0.210479 0.146954 0.141832 0.127542 -0.211059 0.144543 0.140188 0.139131 0.171750</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="45">0.004067 -0.209590 -0.026814 -0.076890 -0.030581 -0.005250 0.032055 0.013592 0.015062 0.030336 0.298917 -0.037896 0.019017 -0.001515 0.008665 -0.223985 -0.005743 -0.061687 -0.013381 0.028521 0.030052 -0.003145 0.030515 -0.013601 0.025165 0.021652 0.023296 0.030963 0.026114 0.021518 0.320280 -0.122897 0.025310 0.034679 0.037695 0.447846 0.066612 0.028226 0.027906 0.018904 0.067586 0.027559 0.029432 0.027048 0.014385</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H O C H H H C C C C H H C H C H H H H H H O H C H H N C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">6.1639 5.7772 6.3771 6.0029 6.2769 6.1070 0.8541 0.8945 0.8463 0.8468 8.2266 6.1443 0.8596 0.9150 0.8836 5.5086 6.2364 6.0355 6.1339 0.9108 0.8928 6.2166 0.9109 6.1507 0.8957 0.9189 0.9075 0.8897 0.8925 0.9240 8.3581 0.7959 6.3116 0.8505 0.8338 6.8402 6.2105 0.8530 0.8582 0.8725 6.2111 0.8555 0.8598 0.8609 0.8283</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="45">-0.1639 0.2228 -0.3771 -0.0029 -0.2769 -0.1070 0.1459 0.1055 0.1537 0.1532 -0.2266 -0.1443 0.1404 0.0850 0.1164 0.4914 -0.2364 -0.0355 -0.1339 0.0892 0.1072 -0.2166 0.0891 -0.1507 0.1043 0.0811 0.0925 0.1103 0.1075 0.0760 -0.3581 0.2041 -0.3116 0.1495 0.1662 0.1598 -0.2105 0.1470 0.1418 0.1275 -0.2111 0.1445 0.1402 0.1391 0.1717</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">3.9721 3.9908 3.9240 3.4408 3.9802 3.9827 1.0128 1.0246 1.0332 0.9972 2.1788 3.8847 0.9945 0.9830 0.9863 3.6964 3.9469 3.8018 3.8894 1.0089 1.0098 3.9534 1.0077 3.8898 1.0096 1.0220 1.0073 1.0138 1.0058 1.0106 2.1205 1.0364 3.9077 1.0019 1.0073 3.5948 3.8624 0.9928 1.0001 0.9987 3.8545 0.9943 0.9958 0.9942 1.0638</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">3.9721 3.9908 3.9240 3.4408 3.9802 3.9827 1.0128 1.0246 1.0332 0.9972 2.1788 3.8847 0.9945 0.9830 0.9863 3.6964 3.9469 3.8018 3.8894 1.0089 1.0098 3.9534 1.0077 3.8898 1.0096 1.0220 1.0073 1.0138 1.0058 1.0106 2.1205 1.0364 3.9077 1.0019 1.0073 3.5948 3.8624 0.9928 1.0001 0.9987 3.8545 0.9943 0.9958 0.9942 1.0638</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">-0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -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="46">1.3599 1.5198 0.9637 1.3777 1.2098 1.3181 0.9861 1.3282 0.8232 1.4155 0.9716 0.9661 0.9233 0.9850 0.9745 0.9775 0.9778 0.8775 1.0840 0.9354 0.9914 1.0021 0.9561 1.0056 0.9020 0.9236 1.0055 1.0044 0.9296 1.0028 1.0019 1.0006 1.0106 0.9979 1.0121 0.9941 0.8612 0.8956 0.8978 0.9193 0.9761 0.9795 0.9746 0.9771 0.9755 0.9743</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 1 0 5 0 6 1 2 1 10 2 3 2 7 3 4 3 15 4 5 4 8 5 9 10 11 11 12 11 13 11 14 15 16 15 17 15 30 16 18 16 19 16 20 17 21 17 22 17 32 18 23 18 24 18 25 21 23 21 26 21 27 23 28 23 29 30 31 32 33 32 34 32 35 35 36 35 40 35 44 36 37 36 38 36 39 40 41 40 42 40 43</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.098527135</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-831.064335026383</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">10.364129027 -9.889175658 0.474953370 -3.193660569 1.190631556 -2.003029013 8.448931162 -7.579257283 0.869673878</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.234734567</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.680243852</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2470.351923304 -2544.515856709 -74.163933406 1476.540805280 -1536.811273284 -60.270468004 804.497019689 -877.302881130 -72.805861441 289.601233891 -289.732851751 -0.131617860 -21.241159487 19.895956855 -1.345202632 73.395746215 -73.621554920 -0.225808705</array>
               </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">264.39</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-831.06433503</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40952253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01618551</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">-830.63579444</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01901806</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.40952253</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42854058</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-830.63579444</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-830.63485023</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">0.02790029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01586319</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02024821</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06401169</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
