<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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 H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 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 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="0.058572"
                        y3="0.123983"
                        z3="-0.656425"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.310302"
                        y3="2.25414"
                        z3="-0.050594"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.313592"
                        y3="-0.800224"
                        z3="0.50202"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.517392"
                        y3="0.38433"
                        z3="0.216994"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.688767"
                        y3="1.274134"
                        z3="-0.122617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.912874"
                        y3="0.695686"
                        z3="-1.156585"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.39976"
                        y3="-0.07014"
                        z3="1.162354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.731748"
                        y3="-0.581394"
                        z3="0.171622"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.787757"
                        y3="1.724269"
                        z3="-1.068357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.280311"
                        y3="0.96251"
                        z3="1.252217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.337913"
                        y3="0.233454"
                        z3="-0.492643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.523827"
                        y3="1.589096"
                        z3="0.197516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.345488"
                        y3="-1.97674"
                        z3="-0.323462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.813902"
                        y3="-0.015446"
                        z3="-0.754564"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.344868"
                        y3="-0.706201"
                        z3="1.571211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.883297"
                        y3="-0.930833"
                        z3="0.320191"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.082262"
                        y3="-1.093731"
                        z3="-0.701485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.811075"
                        y3="-1.477517"
                        z3="1.683626"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.93725"
                        y3="0.073884"
                        z3="-1.17911"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.212014"
                        y3="-1.038625"
                        z3="2.073581"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.753998"
                        y3="-0.280741"
                        z3="-2.412928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.907454"
                        y3="1.333966"
                        z3="0.614802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.676171"
                        y3="1.083211"
                        z3="-1.833085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.527628"
                        y3="-0.218614"
                        z3="-1.616304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.981098"
                        y3="-1.019762"
                        z3="0.818205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.790132"
                        y3="-0.247215"
                        z3="2.165948"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.359117"
                        y3="1.910823"
                        z3="-2.055601"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.187052"
                        y3="2.676612"
                        z3="-0.706555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.668225"
                        y3="1.893046"
                        z3="1.67815"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.499683"
                        y3="0.611147"
                        z3="1.933876"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.802787"
                        y3="0.243579"
                        z3="-1.487283"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.718956"
                        y3="1.466289"
                        z3="1.271297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.341567"
                        y3="2.176031"
                        z3="-0.220063"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.623698"
                        y3="-2.462006"
                        z3="0.33479"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9155"
                        y3="-1.951334"
                        z3="-1.325714"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.225536"
                        y3="-2.621927"
                        z3="-0.366896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.509892"
                        y3="-0.014968"
                        z3="-1.801558"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.724576"
                        y3="-0.614147"
                        z3="-0.688826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.076338"
                        y3="1.009778"
                        z3="-0.48281"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.592175"
                        y3="0.273491"
                        z3="1.986666"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.680777"
                        y3="-1.207749"
                        z3="2.275337"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.267955"
                        y3="-1.288292"
                        z3="1.5360"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.400697"
                        y3="-0.912029"
                        z3="1.301657"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.593107"
                        y3="-1.884371"
                        z3="-0.150002"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.406251"
                        y3="-1.388807"
                        z3="-1.512388"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.724176"
                        y3="-1.971032"
                        z3="-0.540466"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.793146"
                        y3="-2.575113"
                        z3="1.56949"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.136389"
                        y3="-1.246204"
                        z3="2.511187"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.287359"
                        y3="0.927056"
                        z3="-1.392342"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.598379"
                        y3="0.395479"
                        z3="-0.371647"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.956229"
                        y3="-1.306924"
                        z3="1.322828"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.509747"
                        y3="-1.518491"
                        z3="3.006193"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.251432"
                        y3="0.041163"
                        z3="2.216851"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.435318"
                        y3="-1.110048"
                        z3="-2.213839"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.113042"
                        y3="-0.578222"
                        z3="-3.244997"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.355969"
                        y3="0.562719"
                        z3="-2.749973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
               </bondArray>
               <formula concise="C18H35NO2">
                  <atomArray count="18 35 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0586,.124,-.6564;-.3103,2.2541,-.0506;-3.3136,-.8002,.502;3.5174,.3843,.217;.6888,1.2741,-.1226;2.9129,.6957,-1.1566;2.3998,-.0701,1.1624;4.7317,-.5814,.1716;1.7878,1.7243,-1.0684;1.2803,.9625,1.2522;-1.3379,.2335,-.4926;-1.5238,1.5891,.1975;4.3455,-1.9767,-.3235;5.8139,-.0154,-.7546;5.3449,-.7062,1.5712;-1.8833,-.9308,.3202;-4.0823,-1.0937,-.7015;-3.8111,-1.4775,1.6836;-4.9372,.0739,-1.1791;-5.212,-1.0386,2.0736;-5.754,-.2807,-2.4129;3.9075,1.334,.6148;3.6762,1.0832,-1.8331;2.5276,-.2186,-1.6163;1.9811,-1.0198,.8182;2.7901,-.2472,2.1659;1.3591,1.9108,-2.0556;2.1871,2.6766,-.7066;1.6682,1.893,1.6782;.4997,.6111,1.9339;-1.8028,.2436,-1.4873;-1.719,1.4663,1.2713;-2.3416,2.176,-.2201;3.6237,-2.462,.3348;3.9155,-1.9513,-1.3257;5.2255,-2.6219,-.3669;5.5099,-.015,-1.8016;6.7246,-.6141,-.6888;6.0763,1.0098,-.4828;5.5922,.2735,1.9867;4.6808,-1.2077,2.2753;6.268,-1.2883,1.536;-1.4007,-.912,1.3017;-1.5931,-1.8844,-.15;-3.4063,-1.3888,-1.5124;-4.7242,-1.971,-.5405;-3.7931,-2.5751,1.5695;-3.1364,-1.2462,2.5112;-4.2874,.9271,-1.3923;-5.5984,.3955,-.3716;-5.9562,-1.3069,1.3228;-5.5097,-1.5185,3.0062;-5.2514,.0412,2.2169;-6.4353,-1.11,-2.2138;-5.113,-.5782,-3.245;-6.356,.5627,-2.75;</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">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1414</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1141</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1873.9341492886 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">2.614e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.452 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">0.231 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.689 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="0.05857192"
                                 y3="0.12398302"
                                 z3="-0.65642471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.31030235"
                                 y3="2.25413983"
                                 z3="-0.05059436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.31359154"
                                 y3="-0.80022384"
                                 z3="0.50202024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.51739186"
                                 y3="0.38433019"
                                 z3="0.21699405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6887668"
                                 y3="1.27413376"
                                 z3="-0.12261745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.9128745"
                                 y3="0.69568644"
                                 z3="-1.15658471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.39976031"
                                 y3="-0.07014028"
                                 z3="1.16235353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.73174761"
                                 y3="-0.58139436"
                                 z3="0.17162156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.78775667"
                                 y3="1.72426882"
                                 z3="-1.06835678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.28031106"
                                 y3="0.96250961"
                                 z3="1.252217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.33791325"
                                 y3="0.23345431"
                                 z3="-0.49264344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.52382668"
                                 y3="1.58909593"
                                 z3="0.19751627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.34548772"
                                 y3="-1.97673968"
                                 z3="-0.32346245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.81390173"
                                 y3="-0.01544581"
                                 z3="-0.75456422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.34486756"
                                 y3="-0.70620087"
                                 z3="1.57121052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.88329702"
                                 y3="-0.93083334"
                                 z3="0.32019071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.08226245"
                                 y3="-1.0937306"
                                 z3="-0.7014849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.81107492"
                                 y3="-1.47751664"
                                 z3="1.6836256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.93724967"
                                 y3="0.0738844"
                                 z3="-1.17911024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.21201361"
                                 y3="-1.03862477"
                                 z3="2.07358065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.75399766"
                                 y3="-0.28074055"
                                 z3="-2.41292799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9074537"
                                 y3="1.33396643"
                                 z3="0.61480208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.67617055"
                                 y3="1.08321077"
                                 z3="-1.83308471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.52762848"
                                 y3="-0.21861402"
                                 z3="-1.61630399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.98109825"
                                 y3="-1.01976236"
                                 z3="0.81820464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.79013234"
                                 y3="-0.2472147"
                                 z3="2.16594802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.35911695"
                                 y3="1.91082299"
                                 z3="-2.05560123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.18705224"
                                 y3="2.67661224"
                                 z3="-0.70655494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.66822518"
                                 y3="1.89304583"
                                 z3="1.67815028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.49968262"
                                 y3="0.61114651"
                                 z3="1.93387575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.80278729"
                                 y3="0.24357867"
                                 z3="-1.48728292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.7189561"
                                 y3="1.46628856"
                                 z3="1.27129696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.34156729"
                                 y3="2.17603067"
                                 z3="-0.22006338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.62369789"
                                 y3="-2.46200555"
                                 z3="0.33478973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.91549996"
                                 y3="-1.9513342"
                                 z3="-1.32571429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.22553629"
                                 y3="-2.62192695"
                                 z3="-0.3668964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.50989211"
                                 y3="-0.01496823"
                                 z3="-1.8015576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.72457551"
                                 y3="-0.61414708"
                                 z3="-0.68882613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.07633753"
                                 y3="1.0097778"
                                 z3="-0.48281034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.59217496"
                                 y3="0.27349142"
                                 z3="1.98666589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.68077705"
                                 y3="-1.20774889"
                                 z3="2.27533654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.26795482"
                                 y3="-1.28829184"
                                 z3="1.53600031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.40069692"
                                 y3="-0.91202943"
                                 z3="1.30165693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.59310669"
                                 y3="-1.8843714"
                                 z3="-0.15000249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.40625082"
                                 y3="-1.38880721"
                                 z3="-1.51238755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.72417618"
                                 y3="-1.97103226"
                                 z3="-0.540466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.79314578"
                                 y3="-2.57511272"
                                 z3="1.56948952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.1363886"
                                 y3="-1.24620394"
                                 z3="2.51118732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.28735873"
                                 y3="0.92705625"
                                 z3="-1.39234249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.59837897"
                                 y3="0.39547879"
                                 z3="-0.37164667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.95622899"
                                 y3="-1.30692402"
                                 z3="1.32282801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.5097472"
                                 y3="-1.51849072"
                                 z3="3.00619278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.25143246"
                                 y3="0.04116279"
                                 z3="2.21685141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.43531788"
                                 y3="-1.11004789"
                                 z3="-2.21383919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.1130421"
                                 y3="-0.57822182"
                                 z3="-3.24499741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.35596908"
                                 y3="0.56271858"
                                 z3="-2.74997315">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a56" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                        </bondArray>
                        <formula concise="C18H35NO2">
                           <atomArray count="18 35 1 2" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0586,.124,-.6564;-.3103,2.2541,-.0506;-3.3136,-.8002,.502;3.5174,.3843,.217;.6888,1.2741,-.1226;2.9129,.6957,-1.1566;2.3998,-.0701,1.1624;4.7317,-.5814,.1716;1.7878,1.7243,-1.0684;1.2803,.9625,1.2522;-1.3379,.2335,-.4926;-1.5238,1.5891,.1975;4.3455,-1.9767,-.3235;5.8139,-.0154,-.7546;5.3449,-.7062,1.5712;-1.8833,-.9308,.3202;-4.0823,-1.0937,-.7015;-3.8111,-1.4775,1.6836;-4.9372,.0739,-1.1791;-5.212,-1.0386,2.0736;-5.754,-.2807,-2.4129;3.9075,1.334,.6148;3.6762,1.0832,-1.8331;2.5276,-.2186,-1.6163;1.9811,-1.0198,.8182;2.7901,-.2472,2.1659;1.3591,1.9108,-2.0556;2.1871,2.6766,-.7066;1.6682,1.893,1.6782;.4997,.6111,1.9339;-1.8028,.2436,-1.4873;-1.719,1.4663,1.2713;-2.3416,2.176,-.2201;3.6237,-2.462,.3348;3.9155,-1.9513,-1.3257;5.2255,-2.6219,-.3669;5.5099,-.015,-1.8016;6.7246,-.6141,-.6888;6.0763,1.0098,-.4828;5.5922,.2735,1.9867;4.6808,-1.2077,2.2753;6.268,-1.2883,1.536;-1.4007,-.912,1.3017;-1.5931,-1.8844,-.15;-3.4063,-1.3888,-1.5124;-4.7242,-1.971,-.5405;-3.7931,-2.5751,1.5695;-3.1364,-1.2462,2.5112;-4.2874,.9271,-1.3923;-5.5984,.3955,-.3716;-5.9562,-1.3069,1.3228;-5.5097,-1.5185,3.0062;-5.2514,.0412,2.2169;-6.4353,-1.11,-2.2138;-5.113,-.5782,-3.245;-6.356,.5627,-2.75;</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="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</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 4</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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                        x3="0.058572"
                        y3="0.123983"
                        z3="-0.656425"/>
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                        x3="-0.310302"
                        y3="2.25414"
                        z3="-0.050594"/>
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                        id="a3"
                        x3="-3.313592"
                        y3="-0.800224"
                        z3="0.50202"/>
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                        id="a4"
                        x3="3.517392"
                        y3="0.38433"
                        z3="0.216994"/>
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                        id="a5"
                        x3="0.688767"
                        y3="1.274134"
                        z3="-0.122617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.912874"
                        y3="0.695686"
                        z3="-1.156585"/>
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                        id="a7"
                        x3="2.39976"
                        y3="-0.07014"
                        z3="1.162354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.731748"
                        y3="-0.581394"
                        z3="0.171622"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.787757"
                        y3="1.724269"
                        z3="-1.068357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.280311"
                        y3="0.96251"
                        z3="1.252217"/>
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                        id="a11"
                        x3="-1.337913"
                        y3="0.233454"
                        z3="-0.492643"/>
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                        id="a12"
                        x3="-1.523827"
                        y3="1.589096"
                        z3="0.197516"/>
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                        id="a13"
                        x3="4.345488"
                        y3="-1.97674"
                        z3="-0.323462"/>
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                        id="a14"
                        x3="5.813902"
                        y3="-0.015446"
                        z3="-0.754564"/>
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                        x3="5.344868"
                        y3="-0.706201"
                        z3="1.571211"/>
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                        id="a16"
                        x3="-1.883297"
                        y3="-0.930833"
                        z3="0.320191"/>
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                        id="a17"
                        x3="-4.082262"
                        y3="-1.093731"
                        z3="-0.701485"/>
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                        id="a18"
                        x3="-3.811075"
                        y3="-1.477517"
                        z3="1.683626"/>
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                        id="a19"
                        x3="-4.93725"
                        y3="0.073884"
                        z3="-1.17911"/>
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                        id="a20"
                        x3="-5.212014"
                        y3="-1.038625"
                        z3="2.073581"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.753998"
                        y3="-0.280741"
                        z3="-2.412928"/>
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                        id="a22"
                        x3="3.907454"
                        y3="1.333966"
                        z3="0.614802"/>
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                        id="a23"
                        x3="3.676171"
                        y3="1.083211"
                        z3="-1.833085"/>
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                        id="a24"
                        x3="2.527628"
                        y3="-0.218614"
                        z3="-1.616304"/>
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                        id="a25"
                        x3="1.981098"
                        y3="-1.019762"
                        z3="0.818205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.790132"
                        y3="-0.247215"
                        z3="2.165948"/>
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                        id="a27"
                        x3="1.359117"
                        y3="1.910823"
                        z3="-2.055601"/>
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                        id="a28"
                        x3="2.187052"
                        y3="2.676612"
                        z3="-0.706555"/>
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                        id="a29"
                        x3="1.668225"
                        y3="1.893046"
                        z3="1.67815"/>
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                        id="a30"
                        x3="0.499683"
                        y3="0.611147"
                        z3="1.933876"/>
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                        id="a31"
                        x3="-1.802787"
                        y3="0.243579"
                        z3="-1.487283"/>
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                        id="a32"
                        x3="-1.718956"
                        y3="1.466289"
                        z3="1.271297"/>
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                        id="a33"
                        x3="-2.341567"
                        y3="2.176031"
                        z3="-0.220063"/>
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                        id="a34"
                        x3="3.623698"
                        y3="-2.462006"
                        z3="0.33479"/>
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                        id="a35"
                        x3="3.9155"
                        y3="-1.951334"
                        z3="-1.325714"/>
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                        id="a36"
                        x3="5.225536"
                        y3="-2.621927"
                        z3="-0.366896"/>
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                        id="a37"
                        x3="5.509892"
                        y3="-0.014968"
                        z3="-1.801558"/>
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                        id="a38"
                        x3="6.724576"
                        y3="-0.614147"
                        z3="-0.688826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.076338"
                        y3="1.009778"
                        z3="-0.48281"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.592175"
                        y3="0.273491"
                        z3="1.986666"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.680777"
                        y3="-1.207749"
                        z3="2.275337"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.267955"
                        y3="-1.288292"
                        z3="1.5360"/>
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                        id="a43"
                        x3="-1.400697"
                        y3="-0.912029"
                        z3="1.301657"/>
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                        id="a44"
                        x3="-1.593107"
                        y3="-1.884371"
                        z3="-0.150002"/>
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                        id="a45"
                        x3="-3.406251"
                        y3="-1.388807"
                        z3="-1.512388"/>
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                        id="a46"
                        x3="-4.724176"
                        y3="-1.971032"
                        z3="-0.540466"/>
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                        id="a47"
                        x3="-3.793146"
                        y3="-2.575113"
                        z3="1.56949"/>
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                        id="a48"
                        x3="-3.136389"
                        y3="-1.246204"
                        z3="2.511187"/>
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                        id="a49"
                        x3="-4.287359"
                        y3="0.927056"
                        z3="-1.392342"/>
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                        id="a50"
                        x3="-5.598379"
                        y3="0.395479"
                        z3="-0.371647"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.956229"
                        y3="-1.306924"
                        z3="1.322828"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.509747"
                        y3="-1.518491"
                        z3="3.006193"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.251432"
                        y3="0.041163"
                        z3="2.216851"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.435318"
                        y3="-1.110048"
                        z3="-2.213839"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.113042"
                        y3="-0.578222"
                        z3="-3.244997"/>
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                        id="a56"
                        x3="-6.355969"
                        y3="0.562719"
                        z3="-2.749973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
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                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a13 a35" order="S"/>
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                  <bond atomRefs2="a14 a39" order="S"/>
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
               </bondArray>
               <formula concise="C18H35NO2">
                  <atomArray count="18 35 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0586,.124,-.6564;-.3103,2.2541,-.0506;-3.3136,-.8002,.502;3.5174,.3843,.217;.6888,1.2741,-.1226;2.9129,.6957,-1.1566;2.3998,-.0701,1.1624;4.7317,-.5814,.1716;1.7878,1.7243,-1.0684;1.2803,.9625,1.2522;-1.3379,.2335,-.4926;-1.5238,1.5891,.1975;4.3455,-1.9767,-.3235;5.8139,-.0154,-.7546;5.3449,-.7062,1.5712;-1.8833,-.9308,.3202;-4.0823,-1.0937,-.7015;-3.8111,-1.4775,1.6836;-4.9372,.0739,-1.1791;-5.212,-1.0386,2.0736;-5.754,-.2807,-2.4129;3.9075,1.334,.6148;3.6762,1.0832,-1.8331;2.5276,-.2186,-1.6163;1.9811,-1.0198,.8182;2.7901,-.2472,2.1659;1.3591,1.9108,-2.0556;2.1871,2.6766,-.7066;1.6682,1.893,1.6782;.4997,.6111,1.9339;-1.8028,.2436,-1.4873;-1.719,1.4663,1.2713;-2.3416,2.176,-.2201;3.6237,-2.462,.3348;3.9155,-1.9513,-1.3257;5.2255,-2.6219,-.3669;5.5099,-.015,-1.8016;6.7246,-.6141,-.6888;6.0763,1.0098,-.4828;5.5922,.2735,1.9867;4.6808,-1.2077,2.2753;6.268,-1.2883,1.536;-1.4007,-.912,1.3017;-1.5931,-1.8844,-.15;-3.4063,-1.3888,-1.5124;-4.7242,-1.971,-.5405;-3.7931,-2.5751,1.5695;-3.1364,-1.2462,2.5112;-4.2874,.9271,-1.3923;-5.5984,.3955,-.3716;-5.9562,-1.3069,1.3228;-5.5097,-1.5185,3.0062;-5.2514,.0412,2.2169;-6.4353,-1.11,-2.2138;-5.113,-.5782,-3.245;-6.356,.5627,-2.75;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-912.29509744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1873.93414929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2786.22924673</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4960.80544705</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2174.57620032</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1820.12548836</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">907.83039091</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00491800</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">83.000238841747</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">83.000238841747</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">166.000477683493</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.071802305518</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            units="nonsi:electronvolt">-523.3869 -523.2935 -392.2133 -282.1430 -280.9378 -280.7548 -280.2757 -280.1988 -280.1938 -279.8150 -279.4736 -279.4247 -279.3201 -279.3002 -279.2970 -279.2494 -279.2492 -279.2233 -279.0691 -279.0613 -279.0381 -32.9709 -30.2393 -28.5408 -26.2182 -25.2682 -24.5418 -24.2166 -23.4623 -23.3342 -22.3505 -21.6518 -21.6462 -21.6136 -21.0109 -19.7336 -19.5398 -19.4027 -19.3140 -18.5381 -18.0279 -17.2416 -17.0217 -16.4198 -15.9886 -15.7573 -15.7369 -15.2242 -15.0907 -14.8481 -14.6863 -14.6277 -14.5394 -14.4262 -14.2251 -14.0984 -13.9023 -13.4314 -13.3397 -13.1904 -13.0110 -12.9850 -12.7504 -12.6370 -12.5568 -12.4234 -12.3703 -12.2184 -12.1328 -11.9724 -11.8852 -11.7863 -11.6497 -11.5402 -11.5187 -11.3714 -11.2346 -10.7497 -10.5284 -10.4464 -9.7396 -9.2491 -8.3295 2.8848 2.9983 3.1124 3.4951 3.5416 3.6864 3.8886 4.0344 4.2299 4.3855 4.3956 4.5607 4.6371 4.6894 4.7370 4.8923 5.0652 5.0969 5.2085 5.4228 5.4803 5.5489 5.6494 5.6668 5.7991 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19.9278 20.0990 20.2497 20.8793 20.9827 21.1083 21.2809 21.4729 21.5604 21.7465 21.8799 22.0758 22.3953 22.5591 22.6448 22.7151 22.9314 23.0338 23.2716 23.5032 23.6366 23.7144 23.8767 24.0281 24.2090 24.2592 24.4438 24.5548 24.7969 24.8633 25.0370 25.0548 25.1745 25.4796 25.5966 25.7004 25.8487 26.0381 26.2671 26.4902 26.5090 26.7967 26.8465 27.0306 27.1071 27.1913 27.3745 27.5000 27.7578 27.9766 28.1008 28.2907 28.4958 28.5271 28.5880 28.7749 28.8536 28.9557 29.1716 29.3140 29.3286 29.3514 29.5522 29.6511 29.7226 29.8247 29.9420 30.1087 30.2939 30.4569 30.5131 30.8379 30.9905 30.9950 31.1665 31.1897 31.3015 31.3592 31.4334 31.6058 31.7314 31.8814 32.0861 32.2450 32.5097 32.5516 32.7044 32.8005 32.8976 32.9378 33.1725 33.2872 33.3154 33.5460 33.6691 33.7416 33.8066 33.9310 33.9997 34.3507 34.3686 34.4505 34.5672 34.6645 34.7725 35.0144 35.0942 35.2522 35.4090 35.5451 35.8329 36.0019 36.0475 36.1535 36.3583 36.4980 36.6225 36.7603 36.9404 37.0568 37.1843 37.2490 37.3214 37.5394 37.6386 37.8070 38.0038 38.0441 38.2184 38.2628 38.3749 38.6016 38.7739 38.9133 39.0463 39.1599 39.3657 39.4877 39.6255 39.6689 39.9581 39.9994 40.2051 40.3222 40.5965 40.7470 40.9579 41.0814 41.1459 41.2167 41.3775 41.4978 41.6248 41.6980 41.8487 41.9837 42.0063 42.1440 42.2340 42.3370 42.4040 42.4652 42.6407 42.7386 42.7902 42.9154 43.0095 43.1541 43.2242 43.3162 43.3960 43.5765 43.6771 43.7711 43.8890 44.0122 44.2509 44.3825 44.4528 44.5149 44.6418 44.6794 44.8719 44.9499 45.1051 45.3192 45.3863 45.5038 45.5938 45.7283 45.8923 46.0975 46.3269 46.3917 46.5429 46.9231 46.9755 47.1968 47.2688 47.3468 47.5413 47.7367 47.7788 47.8776 47.9712 48.0801 48.4363 48.7446 48.8184 49.0607 49.3926 49.4729 49.5976 49.6382 49.8710 50.1349 50.5823 50.7761 50.9062 51.1120 51.2714 51.4362 51.6525 51.6875 51.8189 52.0754 52.4610 52.8724 53.1398 53.4335 53.8630 54.0872 54.6172 54.8998 55.0853 55.1554 55.4291 55.6254 55.8114 56.1091 56.6368 57.0519 57.2811 57.5708 57.7348 58.0277 58.0745 58.5219 58.7076 58.9625 59.1961 59.4775 59.8448 59.9509 60.0517 60.3895 60.5450 60.7439 60.8478 60.9872 61.5030 61.6626 61.7524 61.9015 62.1791 62.4844 62.7805 63.0041 63.1384 63.6330 63.7569 63.7938 64.5624 64.7292 64.8611 65.2992 65.5685 65.9163 66.3225 66.3666 66.8355 67.4234 67.4879 67.9338 68.0811 68.6735 68.7446 69.0702 69.5897 69.8533 69.9748 70.1248 70.4412 70.5559 70.6508 71.0132 71.0959 71.5770 71.7411 71.8529 72.0422 72.1107 72.3857 72.5402 72.7259 72.9801 73.1134 73.2546 73.3702 73.6902 73.7400 73.9543 74.2256 74.2819 74.5506 74.5960 74.7307 75.0562 75.1403 75.2438 75.6094 75.7876 75.9087 76.0396 76.2983 76.6049 76.7891 76.8414 76.9079 77.2105 77.5950 77.7318 77.8848 77.9349 77.9753 78.4005 78.5141 78.6402 78.9125 79.1326 79.1895 79.3723 79.4663 79.5760 79.7269 79.8933 79.9653 80.1561 80.2307 80.3549 80.7350 80.9782 81.0705 81.2802 81.3340 81.4615 81.5359 81.6201 81.7936 81.8380 82.1139 82.2485 82.2732 82.3694 82.4340 82.6984 82.7076 82.8148 82.9531 83.1133 83.3721 83.5958 83.8006 83.9315 84.2702 84.4831 84.6089 84.8067 84.8610 85.0139 85.1037 85.1538 85.4694 85.6982 85.7910 85.8937 86.0615 86.1537 86.1993 86.2151 86.3933 86.6016 86.6162 86.6838 86.7847 86.9987 87.0532 87.1183 87.3812 87.4889 87.6897 87.7989 87.9562 88.0514 88.2591 88.3229 88.6050 88.6821 88.7448 88.9568 89.0694 89.2377 89.2987 89.3965 89.5138 89.6169 89.7200 89.8168 89.9712 90.0149 90.1901 90.2990 90.3426 90.4287 90.6462 90.6585 90.8057 91.0489 91.1490 91.3682 91.4741 91.6091 91.9445 92.1525 92.2834 92.4783 92.6686 92.7681 92.8080 92.9475 93.3166 93.3430 93.4524 93.6054 93.8383 94.1197 94.1520 94.3017 94.5331 94.5603 94.5887 94.8370 94.9612 95.1033 95.1968 95.2482 95.3504 95.5179 95.6382 95.7148 95.9675 95.9883 96.0648 96.2247 96.2604 96.5532 96.5826 97.0019 97.0977 97.2919 97.4260 97.5074 97.9356 97.9367 97.9994 98.0780 98.1155 98.4051 98.4973 98.6795 98.7685 98.9878 99.0931 99.1780 99.3620 99.4858 99.6235 99.7453 100.0373 100.1399 100.3165 100.4505 100.5673 100.7683 100.9484 101.0564 101.2704 101.3104 101.3728 101.5873 101.7716 101.9109 102.1086 102.1647 102.2476 102.3923 102.5495 102.7151 102.9138 103.1455 103.2426 103.3127 103.3981 103.4937 103.6576 103.8021 104.0138 104.1368 104.3704 104.4090 104.4993 104.6474 104.6772 105.0604 105.0848 105.2243 105.4071 105.6258 105.9813 106.1618 106.2111 106.4032 106.5269 106.7263 106.8064 106.8126 106.9048 107.1404 107.2957 107.5660 107.7260 107.9589 108.0286 108.2385 108.3655 108.4342 108.7102 108.8718 108.9245 109.0753 109.1269 109.3005 109.4286 109.6247 109.6722 109.8001 109.9636 110.0401 110.3286 110.4917 110.6540 110.9584 111.0442 111.0845 111.1773 111.2737 111.4734 111.6779 111.8375 111.9221 112.1455 112.3900 112.6272 112.7232 112.8694 112.9124 112.9757 113.1601 113.3109 113.4177 113.6588 113.8412 113.8889 113.9763 114.0589 114.1061 114.2565 114.4126 114.4902 114.5363 114.7626 114.8241 114.9305 115.0390 115.3587 115.4184 115.5357 115.6533 115.7342 115.8274 115.8958 115.9821 116.1436 116.2561 116.3418 116.4736 116.5892 116.7668 116.8614 116.9283 117.0353 117.1068 117.2525 117.3563 117.4692 117.5482 117.7018 117.8829 117.9627 118.1054 118.2424 118.3659 118.5633 118.6139 118.7838 118.9043 119.0179 119.2560 119.3604 119.4572 119.6650 119.8677 119.9450 120.1596 120.2519 120.5422 120.6686 120.7899 120.8858 120.9448 121.3665 121.4610 121.6288 121.7249 121.7469 122.1264 122.4143 122.4725 122.6797 122.8111 122.9319 123.1507 123.3743 123.5546 123.6053 123.6961 123.8817 123.8970 124.0174 124.0912 124.6968 124.8550 125.1603 125.6351 125.6875 125.8762 126.2091 126.3303 126.6201 126.7942 126.9263 127.0464 127.2096 127.3056 127.6198 127.7014 127.8535 128.2118 128.5008 128.6229 128.7742 128.8597 129.0021 129.1692 129.5297 129.5464 129.6861 130.0883 130.1116 130.3467 130.4716 130.5974 130.6068 130.7605 130.8453 130.9841 131.1587 131.1896 131.4485 131.5747 131.8742 131.9930 132.3653 132.5837 132.6988 133.0443 133.1183 133.2060 133.3268 133.4786 133.6844 133.7673 133.8923 134.0861 134.1539 134.2848 134.3974 134.5170 134.7102 134.8305 135.0198 135.2735 135.6240 135.8428 135.9628 135.9771 136.1423 136.3690 136.5821 136.8716 136.9455 137.1916 137.3542 137.6569 137.6948 137.9680 138.2845 138.3666 138.7585 138.8552 138.9964 139.3219 139.4823 139.6502 139.8218 139.9434 140.1917 140.7848 141.0529 141.2950 141.4524 141.7816 142.0767 142.4489 142.7628 142.8613 142.9955 143.1362 143.3760 143.5974 143.7972 144.0327 144.2395 144.3778 144.7917 145.1593 145.2711 145.6573 145.7919 145.9872 146.0839 146.3476 146.4326 146.8160 146.9857 147.0284 147.2957 147.5422 147.7025 147.7719 148.0502 148.3592 148.3682 148.8041 148.9062 148.9452 149.0890 149.2251 149.3555 149.6579 149.7748 149.8698 150.0975 150.2941 150.6973 150.7512 151.1419 151.2970 151.4084 151.5355 151.6589 151.7982 152.0033 152.2805 152.5140 152.5630 152.6797 153.0405 153.0788 153.1902 153.3848 153.6058 153.7585 153.8907 154.0185 154.1211 154.2589 154.2917 154.5100 154.6580 154.8053 154.8306 155.0094 155.2329 155.3503 155.3921 155.5886 155.8742 156.2072 156.6486 157.0681 157.2905 157.4804 157.9213 158.0489 158.1093 158.2111 158.3522 158.6281 158.7786 158.9298 159.0298 159.3294 159.5119 159.7244 159.8934 160.0836 160.1938 160.3426 160.4805 160.7521 160.9756 161.3923 161.6991 161.8257 162.0463 162.3622 163.4229 163.7785 163.8663 165.0524 166.0414 166.6236 167.2563 167.7243 168.9724 170.0462 171.0710 171.9257 172.6593 175.2771 177.2543 179.1788 188.3108 189.0584 190.6996 193.5887 195.7211 199.1727 202.3535 204.3740 206.3618 208.6023 626.3138 628.3966 634.1847 637.3912 638.3844 640.6607 641.2092 642.0217 643.2879 643.7000 643.7667 643.9427 644.4504 645.9000 647.1322 647.3718 647.4775 652.4129 902.3737 1214.5404 1219.4454</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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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 H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.377299 -0.333402 -0.187898 0.080310 0.578504 -0.210160 -0.217229 0.226080 -0.259967 -0.312369 0.195038 0.016828 -0.340787 -0.325924 -0.326387 -0.173354 -0.122170 -0.051725 -0.063365 -0.253299 -0.256477 0.047121 0.081419 0.083542 0.083322 0.082039 0.069897 0.078965 0.082996 0.069976 0.062734 0.056758 0.075306 0.087515 0.092178 0.089158 0.087478 0.085730 0.092909 0.092588 0.086801 0.086173 0.071759 0.084870 0.083344 0.079312 0.060902 0.065271 0.052456 0.063127 0.072941 0.087421 0.083435 0.073560 0.074462 0.087584</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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 H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">8.3773 8.3334 7.1879 5.9197 5.4215 6.2102 6.2172 5.7739 6.2600 6.3124 5.8050 5.9832 6.3408 6.3259 6.3264 6.1734 6.1222 6.0517 6.0634 6.2533 6.2565 0.9529 0.9186 0.9165 0.9167 0.9180 0.9301 0.9210 0.9170 0.9300 0.9373 0.9432 0.9247 0.9125 0.9078 0.9108 0.9125 0.9143 0.9071 0.9074 0.9132 0.9138 0.9282 0.9151 0.9167 0.9207 0.9391 0.9347 0.9475 0.9369 0.9271 0.9126 0.9166 0.9264 0.9255 0.9124</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">8.0000 8.0000 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 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="56">-0.3773 -0.3334 -0.1879 0.0803 0.5785 -0.2102 -0.2172 0.2261 -0.2600 -0.3124 0.1950 0.0168 -0.3408 -0.3259 -0.3264 -0.1734 -0.1222 -0.0517 -0.0634 -0.2533 -0.2565 0.0471 0.0814 0.0835 0.0833 0.0820 0.0699 0.0790 0.0830 0.0700 0.0627 0.0568 0.0753 0.0875 0.0922 0.0892 0.0875 0.0857 0.0929 0.0926 0.0868 0.0862 0.0718 0.0849 0.0833 0.0793 0.0609 0.0653 0.0525 0.0631 0.0729 0.0874 0.0834 0.0736 0.0745 0.0876</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">2.0416 2.0722 2.8231 3.7069 3.7983 3.9080 3.9277 3.7386 4.0558 4.0476 3.8692 3.9948 3.9544 3.9303 3.9297 4.0104 3.8974 3.9252 3.8480 3.9157 3.9524 1.0188 1.0134 1.0222 1.0179 1.0140 1.0337 1.0181 1.0234 1.0164 0.9964 1.0071 1.0005 1.0041 1.0045 1.0071 1.0023 1.0111 1.0046 1.0052 1.0036 1.0104 1.0045 1.0166 1.0050 1.0036 1.0032 0.9981 1.0184 1.0131 0.9992 1.0127 1.0099 1.0038 1.0034 1.0059</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">2.0416 2.0722 2.8231 3.7069 3.7983 3.9080 3.9277 3.7386 4.0558 4.0476 3.8692 3.9948 3.9544 3.9303 3.9297 4.0104 3.8974 3.9252 3.8480 3.9157 3.9524 1.0188 1.0134 1.0222 1.0179 1.0140 1.0337 1.0181 1.0234 1.0164 0.9964 1.0071 1.0005 1.0041 1.0045 1.0071 1.0023 1.0111 1.0046 1.0052 1.0036 1.0104 1.0045 1.0166 1.0050 1.0036 1.0032 0.9981 1.0184 1.0131 0.9992 1.0127 1.0099 1.0038 1.0034 1.0059</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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="57">0.8999 1.0178 1.0499 1.0022 0.9357 0.8778 0.9729 0.8997 0.9179 0.9347 1.0017 0.9023 0.8939 0.9628 1.0084 1.0012 0.9456 0.9993 1.0072 0.9279 0.9294 0.9310 0.9993 1.0353 1.0290 1.0067 0.9091 0.9245 0.9876 1.0120 0.9703 0.9946 0.9930 0.9929 0.9938 0.9986 0.9912 0.9908 0.9932 0.9980 1.0033 1.0017 0.9261 0.9954 0.9915 0.9421 0.9897 0.9909 0.9370 1.0007 1.0079 0.9927 0.9939 0.9936 0.9938 0.9924 0.9967</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 4 0 10 1 4 1 11 2 15 2 16 2 17 3 5 3 6 3 7 3 21 4 8 4 9 5 8 5 22 5 23 6 9 6 24 6 25 7 12 7 13 7 14 8 26 8 27 9 28 9 29 10 11 10 15 10 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 14 39 14 40 14 41 15 42 15 43 16 18 16 44 16 45 17 19 17 46 17 47 18 20 18 48 18 49 19 50 19 51 19 52 20 53 20 54 20 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028561905</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.323659349553</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.30527 -0.09674 -0.40200 -9.17884 8.75486 -0.42397 1.35861 -1.10928 0.24932</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.63524</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.61464</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
