<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">4.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.102858"
                        y3="-0.912455"
                        z3="0.935331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.724526"
                        y3="-0.566475"
                        z3="-1.706081"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.084242"
                        y3="-0.419772"
                        z3="2.76044"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.096843"
                        y3="2.695593"
                        z3="-1.92678"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.474295"
                        y3="1.616839"
                        z3="-0.009991"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.766324"
                        y3="2.170041"
                        z3="-0.491694"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.79358"
                        y3="1.444645"
                        z3="-0.031348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.211957"
                        y3="1.376132"
                        z3="1.404937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.955265"
                        y3="2.347121"
                        z3="2.322112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.867836"
                        y3="1.499342"
                        z3="-0.441469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.474549"
                        y3="-0.080612"
                        z3="1.779381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.39811"
                        y3="2.181405"
                        z3="-0.872949"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.695601"
                        y3="3.799279"
                        z3="1.957261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.28994"
                        y3="0.096518"
                        z3="-0.674024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.054087"
                        y3="-2.322365"
                        z3="1.158893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.660074"
                        y3="-3.049651"
                        z3="0.042134"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19109"
                        y3="-0.701041"
                        z3="-0.051238"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.384084"
                        y3="-4.543352"
                        z3="0.114095"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.612543"
                        y3="3.242291"
                        z3="-0.662757"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.543212"
                        y3="1.108683"
                        z3="-0.123485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.174631"
                        y3="-1.946464"
                        z3="-0.750885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.264646"
                        y3="-1.802836"
                        z3="-1.740862"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.849094"
                        y3="2.776308"
                        z3="-0.351844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.026233"
                        y3="-5.365109"
                        z3="-0.958074"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.789242"
                        y3="-4.921417"
                        z3="-1.950291"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.852096"
                        y3="1.534474"
                        z3="1.589846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.027865"
                        y3="2.14579"
                        z3="2.337445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.602741"
                        y3="2.162158"
                        z3="3.337603"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.006089"
                        y3="2.095539"
                        z3="-1.341466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.522269"
                        y3="1.934417"
                        z3="0.313725"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.372503"
                        y3="4.026212"
                        z3="1.936769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.113877"
                        y3="4.069797"
                        z3="0.98652"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.151957"
                        y3="4.459637"
                        z3="2.694804"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.11861"
                        y3="-2.567956"
                        z3="1.16854"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.365415"
                        y3="-2.588598"
                        z3="2.132311"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.735412"
                        y3="-2.862145"
                        z3="0.107734"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.323202"
                        y3="-2.658277"
                        z3="-0.9210"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.794207"
                        y3="-0.437315"
                        z3="0.802995"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.697336"
                        y3="-4.719423"
                        z3="0.076834"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.699274"
                        y3="-4.938284"
                        z3="1.08655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.261125"
                        y3="4.215464"
                        z3="-0.960579"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.13641"
                        y3="0.12258"
                        z3="0.0330"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.759357"
                        y3="-2.827074"
                        z3="-0.539459"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.91779"
                        y3="-2.461709"
                        z3="-2.520827"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.77642"
                        y3="3.326905"
                        z3="-0.340653"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.826739"
                        y3="-6.431089"
                        z3="-0.896011"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.200857"
                        y3="-5.604443"
                        z3="-2.682546"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.033243"
                        y3="-3.874573"
                        z3="-2.084893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.1029,-.9125,.9353;-1.7245,-.5665,-1.7061;-1.0842,-.4198,2.7604;.0968,2.6956,-1.9268;-.4743,1.6168,-.01;1.7663,2.17,-.4917;3.7936,1.4446,-.0313;-.212,1.3761,1.4049;-.9553,2.3471,2.3221;-1.8678,1.4993,-.4415;-.4745,-.0806,1.7794;.3981,2.1814,-.8729;-.6956,3.7993,1.9573;-2.2899,.0965,-.674;-.0541,-2.3224,1.1589;.6601,-3.0497,.0421;-3.1911,-.701,-.0512;.3841,-4.5434,.1141;2.6125,3.2423,-.6628;2.5432,1.1087,-.1235;-3.1746,-1.9465,-.7509;-2.2646,-1.8028,-1.7409;3.8491,2.7763,-.3518;1.0262,-5.3651,-.9581;1.7892,-4.9214,-1.9503;.8521,1.5345,1.5898;-2.0279,2.1458,2.3374;-.6027,2.1622,3.3376;-2.0061,2.0955,-1.3415;-2.5223,1.9344,.3137;.3725,4.0262,1.9368;-1.1139,4.0698,.9865;-1.152,4.4596,2.6948;-1.1186,-2.568,1.1685;.3654,-2.5886,2.1323;1.7354,-2.8621,.1077;.3232,-2.6583,-.921;-3.7942,-.4373,.803;-.6973,-4.7194,.0768;.6993,-4.9383,1.0865;2.2611,4.2155,-.9606;2.1364,.1226,.033;-3.7594,-2.8271,-.5395;-1.9178,-2.4617,-2.5208;4.7764,3.3269,-.3407;.8267,-6.4311,-.896;2.2009,-5.6044,-2.6825;2.0332,-3.8746,-2.0849;</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-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</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">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1478</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">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">184</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1097</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2354.2352871916 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LIBINT</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.661e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.181 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.133 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.317 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.10285839"
                                 y3="-0.91245523"
                                 z3="0.93533095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.72452568"
                                 y3="-0.56647465"
                                 z3="-1.70608061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.08424248"
                                 y3="-0.419772"
                                 z3="2.76044015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.09684288"
                                 y3="2.69559347"
                                 z3="-1.92677989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.47429452"
                                 y3="1.61683904"
                                 z3="-0.0099908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.76632384"
                                 y3="2.17004147"
                                 z3="-0.49169384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.79357986"
                                 y3="1.44464471"
                                 z3="-0.03134774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.21195666"
                                 y3="1.37613181"
                                 z3="1.4049365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.95526524"
                                 y3="2.3471214"
                                 z3="2.32211171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.86783633"
                                 y3="1.49934229"
                                 z3="-0.44146885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.47454903"
                                 y3="-0.08061166"
                                 z3="1.77938095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.39810975"
                                 y3="2.18140508"
                                 z3="-0.87294885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.69560097"
                                 y3="3.79927878"
                                 z3="1.9572611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.28994039"
                                 y3="0.09651792"
                                 z3="-0.67402354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.05408658"
                                 y3="-2.3223647"
                                 z3="1.15889253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.66007424"
                                 y3="-3.04965094"
                                 z3="0.04213409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.19108995"
                                 y3="-0.7010413"
                                 z3="-0.0512381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.38408448"
                                 y3="-4.54335197"
                                 z3="0.11409472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.612543"
                                 y3="3.24229135"
                                 z3="-0.66275687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.54321242"
                                 y3="1.10868342"
                                 z3="-0.12348541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.17463149"
                                 y3="-1.94646425"
                                 z3="-0.75088509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.26464605"
                                 y3="-1.80283621"
                                 z3="-1.74086247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.84909438"
                                 y3="2.77630762"
                                 z3="-0.35184448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.02623266"
                                 y3="-5.36510886"
                                 z3="-0.9580738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.78924163"
                                 y3="-4.92141707"
                                 z3="-1.95029103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.85209648"
                                 y3="1.53447421"
                                 z3="1.58984571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.02786527"
                                 y3="2.14578998"
                                 z3="2.33744509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.60274102"
                                 y3="2.16215819"
                                 z3="3.33760327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.00608857"
                                 y3="2.09553859"
                                 z3="-1.34146602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.52226878"
                                 y3="1.93441697"
                                 z3="0.31372508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.37250279"
                                 y3="4.02621196"
                                 z3="1.93676885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.11387651"
                                 y3="4.06979691"
                                 z3="0.98652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.15195688"
                                 y3="4.45963732"
                                 z3="2.6948042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.11861034"
                                 y3="-2.56795582"
                                 z3="1.16853997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.36541522"
                                 y3="-2.5885981"
                                 z3="2.13231097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.73541232"
                                 y3="-2.86214533"
                                 z3="0.10773392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.32320156"
                                 y3="-2.65827659"
                                 z3="-0.92100024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.79420696"
                                 y3="-0.43731522"
                                 z3="0.80299515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.69733626"
                                 y3="-4.71942318"
                                 z3="0.07683381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.69927395"
                                 y3="-4.93828377"
                                 z3="1.08655015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.26112471"
                                 y3="4.21546403"
                                 z3="-0.96057886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.13641042"
                                 y3="0.12257972"
                                 z3="0.03300046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.75935745"
                                 y3="-2.82707375"
                                 z3="-0.53945857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.9177896"
                                 y3="-2.46170899"
                                 z3="-2.5208275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.77642039"
                                 y3="3.32690467"
                                 z3="-0.34065284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.82673921"
                                 y3="-6.43108869"
                                 z3="-0.89601141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.20085682"
                                 y3="-5.60444268"
                                 z3="-2.68254626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.0332433"
                                 y3="-3.874573"
                                 z3="-2.08489305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C18H23N3O4">
                           <atomArray count="18 23 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.1029,-.9125,.9353;-1.7245,-.5665,-1.7061;-1.0842,-.4198,2.7604;.0968,2.6956,-1.9268;-.4743,1.6168,-.01;1.7663,2.17,-.4917;3.7936,1.4446,-.0313;-.212,1.3761,1.4049;-.9553,2.3471,2.3221;-1.8678,1.4993,-.4415;-.4745,-.0806,1.7794;.3981,2.1814,-.8729;-.6956,3.7993,1.9573;-2.2899,.0965,-.674;-.0541,-2.3224,1.1589;.6601,-3.0497,.0421;-3.1911,-.701,-.0512;.3841,-4.5434,.1141;2.6125,3.2423,-.6628;2.5432,1.1087,-.1235;-3.1746,-1.9465,-.7509;-2.2646,-1.8028,-1.7409;3.8491,2.7763,-.3518;1.0262,-5.3651,-.9581;1.7892,-4.9214,-1.9503;.8521,1.5345,1.5898;-2.0279,2.1458,2.3374;-.6027,2.1622,3.3376;-2.0061,2.0955,-1.3415;-2.5223,1.9344,.3137;.3725,4.0262,1.9368;-1.1139,4.0698,.9865;-1.152,4.4596,2.6948;-1.1186,-2.568,1.1685;.3654,-2.5886,2.1323;1.7354,-2.8621,.1077;.3232,-2.6583,-.921;-3.7942,-.4373,.803;-.6973,-4.7194,.0768;.6993,-4.9383,1.0866;2.2611,4.2155,-.9606;2.1364,.1226,.033;-3.7594,-2.8271,-.5395;-1.9178,-2.4617,-2.5208;4.7764,3.3269,-.3407;.8267,-6.4311,-.896;2.2009,-5.6044,-2.6825;2.0332,-3.8746,-2.0849;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        z3="-0.031348"/>
                  <atom elementType="C"
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                        x3="-0.211957"
                        y3="1.376132"
                        z3="1.404937"/>
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                        x3="-0.955265"
                        y3="2.347121"
                        z3="2.322112"/>
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                        x3="-1.867836"
                        y3="1.499342"
                        z3="-0.441469"/>
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                        x3="-0.474549"
                        y3="-0.080612"
                        z3="1.779381"/>
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                        id="a12"
                        x3="0.39811"
                        y3="2.181405"
                        z3="-0.872949"/>
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                        id="a13"
                        x3="-0.695601"
                        y3="3.799279"
                        z3="1.957261"/>
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                        x3="-2.28994"
                        y3="0.096518"
                        z3="-0.674024"/>
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                        id="a15"
                        x3="-0.054087"
                        y3="-2.322365"
                        z3="1.158893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.660074"
                        y3="-3.049651"
                        z3="0.042134"/>
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                        id="a17"
                        x3="-3.19109"
                        y3="-0.701041"
                        z3="-0.051238"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.384084"
                        y3="-4.543352"
                        z3="0.114095"/>
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                        x3="2.612543"
                        y3="3.242291"
                        z3="-0.662757"/>
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                        id="a20"
                        x3="2.543212"
                        y3="1.108683"
                        z3="-0.123485"/>
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                        id="a21"
                        x3="-3.174631"
                        y3="-1.946464"
                        z3="-0.750885"/>
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                        id="a22"
                        x3="-2.264646"
                        y3="-1.802836"
                        z3="-1.740862"/>
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                        id="a23"
                        x3="3.849094"
                        y3="2.776308"
                        z3="-0.351844"/>
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                        x3="1.026233"
                        y3="-5.365109"
                        z3="-0.958074"/>
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                        x3="1.789242"
                        y3="-4.921417"
                        z3="-1.950291"/>
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                        z3="1.589846"/>
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                        z3="2.337445"/>
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                        z3="1.16854"/>
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                        y3="-2.588598"
                        z3="2.132311"/>
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                        y3="-2.862145"
                        z3="0.107734"/>
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                        y3="-2.658277"
                        z3="-0.9210"/>
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                        z3="0.802995"/>
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                        x3="-0.697336"
                        y3="-4.719423"
                        z3="0.076834"/>
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                        x3="0.699274"
                        y3="-4.938284"
                        z3="1.08655"/>
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                        x3="2.261125"
                        y3="4.215464"
                        z3="-0.960579"/>
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                        id="a42"
                        x3="2.13641"
                        y3="0.12258"
                        z3="0.0330"/>
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                        id="a43"
                        x3="-3.759357"
                        y3="-2.827074"
                        z3="-0.539459"/>
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                        id="a44"
                        x3="-1.91779"
                        y3="-2.461709"
                        z3="-2.520827"/>
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                        id="a45"
                        x3="4.77642"
                        y3="3.326905"
                        z3="-0.340653"/>
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                        id="a46"
                        x3="0.826739"
                        y3="-6.431089"
                        z3="-0.896011"/>
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                        id="a47"
                        x3="2.200857"
                        y3="-5.604443"
                        z3="-2.682546"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.033243"
                        y3="-3.874573"
                        z3="-2.084893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.1029,-.9125,.9353;-1.7245,-.5665,-1.7061;-1.0842,-.4198,2.7604;.0968,2.6956,-1.9268;-.4743,1.6168,-.01;1.7663,2.17,-.4917;3.7936,1.4446,-.0313;-.212,1.3761,1.4049;-.9553,2.3471,2.3221;-1.8678,1.4993,-.4415;-.4745,-.0806,1.7794;.3981,2.1814,-.8729;-.6956,3.7993,1.9573;-2.2899,.0965,-.674;-.0541,-2.3224,1.1589;.6601,-3.0497,.0421;-3.1911,-.701,-.0512;.3841,-4.5434,.1141;2.6125,3.2423,-.6628;2.5432,1.1087,-.1235;-3.1746,-1.9465,-.7509;-2.2646,-1.8028,-1.7409;3.8491,2.7763,-.3518;1.0262,-5.3651,-.9581;1.7892,-4.9214,-1.9503;.8521,1.5345,1.5898;-2.0279,2.1458,2.3374;-.6027,2.1622,3.3376;-2.0061,2.0955,-1.3415;-2.5223,1.9344,.3137;.3725,4.0262,1.9368;-1.1139,4.0698,.9865;-1.152,4.4596,2.6948;-1.1186,-2.568,1.1685;.3654,-2.5886,2.1323;1.7354,-2.8621,.1077;.3232,-2.6583,-.921;-3.7942,-.4373,.803;-.6973,-4.7194,.0768;.6993,-4.9383,1.0865;2.2611,4.2155,-.9606;2.1364,.1226,.033;-3.7594,-2.8271,-.5395;-1.9178,-2.4617,-2.5208;4.7764,3.3269,-.3407;.8267,-6.4311,-.896;2.2009,-5.6044,-2.6825;2.0332,-3.8746,-2.0849;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GEPOL SES</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2034</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2544.3353</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1241.3981</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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84.4991 84.7246 84.7805 85.0028 85.0678 85.2175 85.2942 85.6478 85.6813 85.8934 86.0189 86.1499 86.2844 86.4275 86.5779 86.7898 86.8612 86.9122 87.0623 87.1509 87.2373 87.4819 87.5190 87.7380 87.8542 88.0318 88.1160 88.2638 88.4065 88.5445 88.6465 88.7245 88.8797 88.9888 89.0711 89.2135 89.2720 89.4481 89.5036 89.6811 89.7046 90.0199 90.0913 90.1428 90.2544 90.3939 90.4720 90.6103 90.6722 90.9457 91.0537 91.1475 91.3179 91.3546 91.5691 91.5791 91.8899 92.0176 92.0950 92.1755 92.2642 92.3887 92.5403 92.6063 92.8434 92.9299 93.0875 93.2078 93.3936 93.4768 93.6545 93.7499 94.0436 94.2027 94.2387 94.4800 94.6575 94.7372 95.0475 95.1698 95.2015 95.3870 95.4453 95.6138 95.8947 96.0550 96.1312 96.6471 96.7354 97.0242 97.1014 97.1597 97.3852 97.6455 97.7878 97.9708 98.0345 98.2258 98.4177 98.4365 98.5657 98.7768 98.8565 99.0948 99.1569 99.2689 99.5205 99.6253 99.7607 99.9290 100.0475 100.3622 100.6479 100.6896 100.7579 101.0809 101.1815 101.2237 101.4353 101.4425 101.7104 101.8876 102.1612 102.2183 102.5964 102.6217 102.6869 102.9917 103.0170 103.1660 103.3016 103.5814 103.6416 103.7330 103.9675 104.1304 104.2934 104.4429 104.5370 104.6046 104.8549 105.0509 105.2293 105.3777 105.5296 105.6345 105.8191 105.9460 106.0657 106.2270 106.3631 106.6465 106.7894 106.9955 107.0844 107.2534 107.5075 107.7894 107.9906 108.1792 108.2431 108.3648 108.5507 108.7592 108.8400 109.0241 109.1008 109.2635 109.6454 109.7517 109.8296 110.0431 110.1991 110.3051 110.4183 110.5962 110.8347 110.8846 111.0057 111.3033 111.4118 111.6013 111.6323 111.7162 112.1037 112.3312 112.3771 112.4604 112.6263 112.8287 113.0402 113.0956 113.4053 113.5809 113.7704 113.7982 113.9941 114.3095 114.4164 114.5202 114.7679 114.8304 115.0203 115.1451 115.2086 115.5469 115.7494 115.8830 116.0118 116.2437 116.2573 116.5729 116.9322 117.0481 117.2904 117.4936 117.6477 117.8314 118.2295 118.4782 118.6949 118.8294 118.9664 119.0680 119.2877 119.3968 119.5221 119.7660 119.9235 120.0552 120.2360 120.2721 120.3822 120.4727 120.6491 120.8225 121.0457 121.0930 121.2873 121.5835 121.6861 121.9346 122.0939 122.4624 122.5315 122.6797 122.8978 123.0730 123.3993 123.6926 123.8386 123.9945 124.3765 124.4838 124.6552 124.8819 125.0801 125.3476 125.4153 125.9307 126.0831 126.5342 127.0489 127.3176 127.5126 127.8136 128.0412 128.1114 128.3982 128.6982 128.7617 129.0453 129.2981 129.5211 129.8960 130.3629 130.4351 130.5486 130.6525 130.7733 130.9830 131.2064 131.2838 131.4914 131.8394 131.9984 132.2369 133.0260 133.3002 133.4758 133.5790 133.9199 134.0615 134.1753 134.4712 134.6201 134.7663 135.0158 135.2121 135.5227 135.6624 135.8961 136.1356 136.2867 136.4956 136.8600 137.2516 137.3527 137.5931 137.8348 138.0369 138.1383 138.4294 138.6064 138.9336 139.2149 139.4428 139.7998 139.8776 140.1892 140.2404 140.5298 140.8304 140.9522 141.2749 141.3156 141.8417 141.9149 142.3817 142.7388 142.7906 142.9266 143.2335 143.4422 143.6965 143.8098 143.9249 144.0109 144.2958 144.4181 144.6151 144.8565 145.1151 145.3389 145.5949 145.7354 145.9305 146.1631 146.3538 146.7083 147.0882 147.2094 147.3535 147.5653 147.7743 147.9130 148.2827 148.6317 148.7527 149.1470 149.3910 149.6268 149.6666 150.0456 150.2124 150.2775 150.6447 150.8315 150.9550 151.0296 151.3353 151.5444 151.7680 152.2669 152.4778 152.5619 152.7871 152.8529 152.9150 153.0839 153.4492 153.5875 153.8846 154.0150 154.2006 154.2870 154.3931 154.6313 155.0355 155.2814 155.6632 155.8025 156.3989 156.6469 156.6990 157.0241 157.1808 157.3683 157.7363 157.9830 158.5134 158.6754 158.8923 159.1703 159.3577 159.4466 159.4995 159.6402 160.0402 160.7782 161.0186 161.5077 161.8751 162.5032 162.6949 163.6612 163.9190 164.3000 164.8930 165.3337 166.1020 166.8871 167.6182 168.6236 169.1625 169.9493 171.1574 171.4522 172.5368 173.1020 174.0358 174.5921 175.3380 176.0141 176.9673 177.6113 177.7467 179.5021 180.2296 181.9306 183.3864 184.6637 185.2219 187.3413 187.6773 188.8705 189.1489 189.5626 190.0265 190.7709 192.2181 193.3980 193.8702 195.7084 196.0870 198.4728 199.2037 202.3680 204.7119 206.2858 208.2269 624.5287 626.0411 629.0954 635.5606 636.9037 638.2283 639.2330 640.7672 641.7897 642.0674 643.2470 644.3434 645.6504 645.7957 646.6247 647.4789 648.0182 653.0241 883.5732 901.9667 906.3782 1199.3526 1201.2778 1209.9718 1212.2766</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.256505 -0.277073 -0.420427 -0.448539 -0.099910 -0.029935 -0.375384 -0.015567 -0.107446 -0.086776 0.364980 0.366122 -0.283187 0.228480 -0.048295 -0.113178 -0.281139 -0.039424 -0.135545 0.032208 -0.176807 -0.043354 -0.109980 -0.198258 -0.296469 0.140023 0.078578 0.089912 0.136411 0.149030 0.089926 0.083186 0.107892 0.112813 0.134282 0.098591 0.074039 0.160418 0.077887 0.083907 0.184512 0.178232 0.168155 0.174413 0.165600 0.129926 0.130836 0.102839</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">8.2565 8.2771 8.4204 8.4485 7.0999 7.0299 7.3754 6.0156 6.1074 6.0868 5.6350 5.6339 6.2832 5.7715 6.0483 6.1132 6.2811 6.0394 6.1355 5.9678 6.1768 6.0434 6.1100 6.1983 6.2965 0.8600 0.9214 0.9101 0.8636 0.8510 0.9101 0.9168 0.8921 0.8872 0.8657 0.9014 0.9260 0.8396 0.9221 0.9161 0.8155 0.8218 0.8318 0.8256 0.8344 0.8701 0.8692 0.8972</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2565 -0.2771 -0.4204 -0.4485 -0.0999 -0.0299 -0.3754 -0.0156 -0.1074 -0.0868 0.3650 0.3661 -0.2832 0.2285 -0.0483 -0.1132 -0.2811 -0.0394 -0.1355 0.0322 -0.1768 -0.0434 -0.1100 -0.1983 -0.2965 0.1400 0.0786 0.0899 0.1364 0.1490 0.0899 0.0832 0.1079 0.1128 0.1343 0.0986 0.0740 0.1604 0.0779 0.0839 0.1845 0.1782 0.1682 0.1744 0.1656 0.1299 0.1308 0.1028</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">2.1354 2.2618 2.0791 2.0616 3.0715 3.2654 3.1115 3.9549 3.8965 3.8808 4.2362 4.2650 3.9575 3.4238 3.8377 3.8954 3.9388 3.8646 3.9224 4.0150 3.8510 3.8522 4.0212 3.8490 3.9219 0.9864 1.0074 1.0162 1.0285 0.9915 1.0009 1.0048 1.0058 0.9971 1.0054 1.0066 1.0054 1.0066 1.0062 1.0056 0.9958 1.0115 0.9957 0.9920 0.9994 1.0009 1.0046 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">2.1354 2.2618 2.0791 2.0616 3.0715 3.2654 3.1115 3.9549 3.8965 3.8808 4.2362 4.2650 3.9575 3.4238 3.8377 3.8954 3.9388 3.8646 3.9224 4.0150 3.8510 3.8522 4.0212 3.8490 3.9219 0.9864 1.0074 1.0162 1.0285 0.9915 1.0009 1.0048 1.0058 0.9971 1.0054 1.0066 1.0054 1.0066 1.0062 1.0056 0.9958 1.0115 0.9957 0.9920 0.9994 1.0009 1.0046 1.0141</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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="49">1.1927 0.8382 1.0385 1.0937 1.9530 1.9333 0.8981 0.8384 1.2788 0.9790 1.1066 1.1766 1.7268 1.3157 0.9511 0.9870 0.9791 0.9293 0.9886 0.9899 0.9103 0.9919 1.0071 0.9940 0.9927 0.9966 1.5146 0.9504 1.0031 0.9739 0.9368 0.9824 1.0049 1.2472 0.9816 0.9597 0.9850 0.9815 1.6991 0.9531 0.9549 1.6565 0.9780 0.9798 0.9680 1.8915 0.9917 0.9968 1.0107</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 10 0 14 1 13 1 21 2 10 3 11 4 7 4 9 4 11 5 11 5 18 5 19 6 19 6 22 7 8 7 10 7 25 8 12 8 26 8 27 9 13 9 28 9 29 12 30 12 31 12 32 13 16 14 15 14 33 14 34 15 17 15 35 15 36 16 20 16 37 17 23 17 38 17 39 18 22 18 40 19 41 20 21 20 42 21 43 22 44 23 24 23 45 24 46 24 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028651307</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1165.054126307554</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.27917 0.72333 -1.55584 -10.99741 10.44306 -0.55435 5.77914 -4.80249 0.97665</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.91879</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.87719</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
