<?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="0.02371"
                        y3="0.172541"
                        z3="-0.541294"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.284536"
                        y3="1.349044"
                        z3="1.359844"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.550948"
                        y3="-0.44698"
                        z3="0.174134"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.580179"
                        y3="0.185067"
                        z3="0.001539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.706375"
                        y3="0.784967"
                        z3="0.54395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.795583"
                        y3="1.218038"
                        z3="-0.812906"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.604017"
                        y3="-0.876105"
                        z3="0.520941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.813056"
                        y3="-0.398303"
                        z3="-0.7374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.667939"
                        y3="1.84119"
                        z3="0.004528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.472533"
                        y3="-0.260026"
                        z3="1.337878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.349333"
                        y3="0.498672"
                        z3="-0.47813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.390658"
                        y3="1.633157"
                        z3="0.539834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.420435"
                        y3="-1.170264"
                        z3="-1.998661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.767919"
                        y3="0.735414"
                        z3="-1.129361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.580351"
                        y3="-1.339076"
                        z3="0.197887"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.145907"
                        y3="-0.72727"
                        z3="-0.034498"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.229571"
                        y3="-1.506952"
                        z3="0.89676"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.265166"
                        y3="0.016604"
                        z3="-1.002112"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.512851"
                        y3="-1.05753"
                        z3="1.586504"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.315632"
                        y3="-0.935854"
                        z3="-2.196286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.297329"
                        y3="0.101898"
                        z3="2.54679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.981167"
                        y3="0.709808"
                        z3="0.88245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.451751"
                        y3="2.017432"
                        z3="-1.161035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3732"
                        y3="0.75034"
                        z3="-1.706603"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.175252"
                        y3="-1.433062"
                        z3="-0.316669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.120816"
                        y3="-1.605387"
                        z3="1.146802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.123934"
                        y3="2.572939"
                        z3="-0.599578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.089124"
                        y3="2.384665"
                        z3="0.855925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.881864"
                        y3="0.219688"
                        z3="2.232245"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.78144"
                        y3="-1.03398"
                        z3="1.681135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.669864"
                        y3="0.832693"
                        z3="-1.470307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.299036"
                        y3="1.626337"
                        z3="1.142666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.300464"
                        y3="2.613895"
                        z3="0.054238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.903622"
                        y3="-0.538977"
                        z3="-2.7227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.30948"
                        y3="-1.566172"
                        z3="-2.493938"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.771929"
                        y3="-2.018636"
                        z3="-1.775624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.346565"
                        y3="1.393259"
                        z3="-1.889665"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.695633"
                        y3="0.330344"
                        z3="-1.538262"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.03191"
                        y3="1.350432"
                        z3="-0.265725"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.016548"
                        y3="-2.240185"
                        z3="0.440183"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.513824"
                        y3="-1.662999"
                        z3="-0.266535"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.836946"
                        y3="-0.844015"
                        z3="1.137509"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.732779"
                        y3="-1.05869"
                        z3="0.922377"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.958739"
                        y3="-1.545307"
                        z3="-0.748948"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.443017"
                        y3="-2.384564"
                        z3="0.26519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.544363"
                        y3="-1.861082"
                        z3="1.671962"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.284977"
                        y3="0.26391"
                        z3="-0.700882"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.83338"
                        y3="0.967639"
                        z3="-1.324723"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.910853"
                        y3="-1.919826"
                        z3="2.128182"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.281193"
                        y3="-0.798816"
                        z3="0.852987"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.784093"
                        y3="-1.887301"
                        z3="-1.943398"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.898191"
                        y3="-0.491958"
                        z3="-3.003883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.32319"
                        y3="-1.151169"
                        z3="-2.593773"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.555449"
                        y3="-0.151353"
                        z3="3.306085"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.220462"
                        y3="0.365731"
                        z3="3.063024"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.937868"
                        y3="0.987898"
                        z3="2.025632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" 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 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a56" 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:.0237,.1725,-.5413;-.2845,1.349,1.3598;-3.5509,-.447,.1741;3.5802,.1851,.0015;.7064,.785,.544;2.7956,1.218,-.8129;2.604,-.8761,.5209;4.8131,-.3983,-.7374;1.6679,1.8412,.0045;1.4725,-.26,1.3379;-1.3493,.4987,-.4781;-1.3907,1.6332,.5398;4.4204,-1.1703,-1.9987;5.7679,.7354,-1.1294;5.5804,-1.3391,.1979;-2.1459,-.7273,-.0345;-4.2296,-1.507,.8968;-4.2652,.0166,-1.0021;-5.5129,-1.0575,1.5865;-4.3156,-.9359,-2.1963;-5.2973,.1019,2.5468;3.9812,.7098,.8824;3.4518,2.0174,-1.161;2.3732,.7503,-1.7066;2.1753,-1.4331,-.3167;3.1208,-1.6054,1.1468;1.1239,2.5729,-.5996;2.0891,2.3847,.8559;1.8819,.2197,2.2322;.7814,-1.034,1.6811;-1.6699,.8327,-1.4703;-2.299,1.6263,1.1427;-1.3005,2.6139,.0542;3.9036,-.539,-2.7227;5.3095,-1.5662,-2.4939;3.7719,-2.0186,-1.7756;5.3466,1.3933,-1.8897;6.6956,.3303,-1.5383;6.0319,1.3504,-.2657;5.0165,-2.2402,.4402;6.5138,-1.663,-.2665;5.8369,-.844,1.1375;-1.7328,-1.0587,.9224;-1.9587,-1.5453,-.7489;-4.443,-2.3846,.2652;-3.5444,-1.8611,1.672;-5.285,.2639,-.7009;-3.8334,.9676,-1.3247;-5.9109,-1.9198,2.1282;-6.2812,-.7988,.853;-4.7841,-1.8873,-1.9434;-4.8982,-.492,-3.0039;-3.3232,-1.1512,-2.5938;-4.5554,-.1514,3.3061;-6.2205,.3657,3.063;-4.9379,.9879,2.0256;</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">1879.0774257800 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">2.608e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.453 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">0.219 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.678 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="0.02370953"
                                 y3="0.17254071"
                                 z3="-0.54129407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.28453572"
                                 y3="1.34904362"
                                 z3="1.35984438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.55094784"
                                 y3="-0.44698032"
                                 z3="0.17413409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.58017878"
                                 y3="0.1850669"
                                 z3="0.00153852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7063752"
                                 y3="0.78496684"
                                 z3="0.54395021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.79558348"
                                 y3="1.21803801"
                                 z3="-0.81290641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.60401715"
                                 y3="-0.87610531"
                                 z3="0.52094114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.81305569"
                                 y3="-0.39830296"
                                 z3="-0.73739972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.66793919"
                                 y3="1.84119018"
                                 z3="0.00452762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.47253273"
                                 y3="-0.26002648"
                                 z3="1.33787813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.34933334"
                                 y3="0.49867206"
                                 z3="-0.47813008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.39065757"
                                 y3="1.63315662"
                                 z3="0.53983375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.42043471"
                                 y3="-1.17026434"
                                 z3="-1.99866119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.76791878"
                                 y3="0.73541368"
                                 z3="-1.1293614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.58035133"
                                 y3="-1.33907594"
                                 z3="0.19788682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.14590739"
                                 y3="-0.72727022"
                                 z3="-0.03449813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.22957113"
                                 y3="-1.50695212"
                                 z3="0.89676029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.26516578"
                                 y3="0.01660412"
                                 z3="-1.00211213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.51285084"
                                 y3="-1.05753"
                                 z3="1.58650406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.31563247"
                                 y3="-0.93585433"
                                 z3="-2.19628599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.29732907"
                                 y3="0.10189756"
                                 z3="2.5467901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.98116708"
                                 y3="0.70980829"
                                 z3="0.88245023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.45175134"
                                 y3="2.01743166"
                                 z3="-1.1610352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.37319994"
                                 y3="0.75034026"
                                 z3="-1.70660303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.17525238"
                                 y3="-1.43306217"
                                 z3="-0.31666912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.12081624"
                                 y3="-1.6053874"
                                 z3="1.14680248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.12393413"
                                 y3="2.57293863"
                                 z3="-0.5995779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.08912374"
                                 y3="2.38466529"
                                 z3="0.85592458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.88186437"
                                 y3="0.21968755"
                                 z3="2.23224462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.78143969"
                                 y3="-1.0339803"
                                 z3="1.68113493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.66986443"
                                 y3="0.83269269"
                                 z3="-1.47030658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.29903576"
                                 y3="1.626337"
                                 z3="1.14266622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.30046417"
                                 y3="2.61389536"
                                 z3="0.05423832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.90362244"
                                 y3="-0.53897709"
                                 z3="-2.72269996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.30947973"
                                 y3="-1.56617212"
                                 z3="-2.49393829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.77192932"
                                 y3="-2.01863581"
                                 z3="-1.7756242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.34656493"
                                 y3="1.39325887"
                                 z3="-1.88966498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.69563301"
                                 y3="0.33034363"
                                 z3="-1.53826209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.03191015"
                                 y3="1.35043235"
                                 z3="-0.26572508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.01654768"
                                 y3="-2.24018484"
                                 z3="0.44018263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.51382389"
                                 y3="-1.66299922"
                                 z3="-0.26653506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.83694596"
                                 y3="-0.84401515"
                                 z3="1.13750909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.73277927"
                                 y3="-1.05868988"
                                 z3="0.92237665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.95873912"
                                 y3="-1.54530746"
                                 z3="-0.74894811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.44301652"
                                 y3="-2.38456438"
                                 z3="0.26519005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.54436266"
                                 y3="-1.86108245"
                                 z3="1.67196158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.2849773"
                                 y3="0.26391014"
                                 z3="-0.7008822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.8333805"
                                 y3="0.96763934"
                                 z3="-1.32472313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.91085267"
                                 y3="-1.91982605"
                                 z3="2.12818178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.28119299"
                                 y3="-0.79881608"
                                 z3="0.85298703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.78409343"
                                 y3="-1.88730137"
                                 z3="-1.94339848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.89819142"
                                 y3="-0.49195825"
                                 z3="-3.00388333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.32319002"
                                 y3="-1.15116905"
                                 z3="-2.59377302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.55544928"
                                 y3="-0.15135288"
                                 z3="3.30608468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.22046248"
                                 y3="0.36573077"
                                 z3="3.06302382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.93786779"
                                 y3="0.98789784"
                                 z3="2.02563174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" 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 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a56" 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:.0237,.1725,-.5413;-.2845,1.349,1.3598;-3.5509,-.447,.1741;3.5802,.1851,.0015;.7064,.785,.544;2.7956,1.218,-.8129;2.604,-.8761,.5209;4.8131,-.3983,-.7374;1.6679,1.8412,.0045;1.4725,-.26,1.3379;-1.3493,.4987,-.4781;-1.3907,1.6332,.5398;4.4204,-1.1703,-1.9987;5.7679,.7354,-1.1294;5.5804,-1.3391,.1979;-2.1459,-.7273,-.0345;-4.2296,-1.507,.8968;-4.2652,.0166,-1.0021;-5.5129,-1.0575,1.5865;-4.3156,-.9359,-2.1963;-5.2973,.1019,2.5468;3.9812,.7098,.8825;3.4518,2.0174,-1.161;2.3732,.7503,-1.7066;2.1753,-1.4331,-.3167;3.1208,-1.6054,1.1468;1.1239,2.5729,-.5996;2.0891,2.3847,.8559;1.8819,.2197,2.2322;.7814,-1.034,1.6811;-1.6699,.8327,-1.4703;-2.299,1.6263,1.1427;-1.3005,2.6139,.0542;3.9036,-.539,-2.7227;5.3095,-1.5662,-2.4939;3.7719,-2.0186,-1.7756;5.3466,1.3933,-1.8897;6.6956,.3303,-1.5383;6.0319,1.3504,-.2657;5.0165,-2.2402,.4402;6.5138,-1.663,-.2665;5.8369,-.844,1.1375;-1.7328,-1.0587,.9224;-1.9587,-1.5453,-.7489;-4.443,-2.3846,.2652;-3.5444,-1.8611,1.672;-5.285,.2639,-.7009;-3.8334,.9676,-1.3247;-5.9109,-1.9198,2.1282;-6.2812,-.7988,.853;-4.7841,-1.8873,-1.9434;-4.8982,-.492,-3.0039;-3.3232,-1.1512,-2.5938;-4.5554,-.1514,3.3061;-6.2205,.3657,3.063;-4.9379,.9879,2.0256;</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>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02371"
                        y3="0.172541"
                        z3="-0.541294"/>
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                        id="a2"
                        x3="-0.284536"
                        y3="1.349044"
                        z3="1.359844"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.550948"
                        y3="-0.44698"
                        z3="0.174134"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.580179"
                        y3="0.185067"
                        z3="0.001539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.706375"
                        y3="0.784967"
                        z3="0.54395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.795583"
                        y3="1.218038"
                        z3="-0.812906"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.604017"
                        y3="-0.876105"
                        z3="0.520941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.813056"
                        y3="-0.398303"
                        z3="-0.7374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.667939"
                        y3="1.84119"
                        z3="0.004528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.472533"
                        y3="-0.260026"
                        z3="1.337878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.349333"
                        y3="0.498672"
                        z3="-0.47813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.390658"
                        y3="1.633157"
                        z3="0.539834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.420435"
                        y3="-1.170264"
                        z3="-1.998661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.767919"
                        y3="0.735414"
                        z3="-1.129361"/>
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                        id="a15"
                        x3="5.580351"
                        y3="-1.339076"
                        z3="0.197887"/>
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                        id="a16"
                        x3="-2.145907"
                        y3="-0.72727"
                        z3="-0.034498"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.229571"
                        y3="-1.506952"
                        z3="0.89676"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.265166"
                        y3="0.016604"
                        z3="-1.002112"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.512851"
                        y3="-1.05753"
                        z3="1.586504"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.315632"
                        y3="-0.935854"
                        z3="-2.196286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.297329"
                        y3="0.101898"
                        z3="2.54679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.981167"
                        y3="0.709808"
                        z3="0.88245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.451751"
                        y3="2.017432"
                        z3="-1.161035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3732"
                        y3="0.75034"
                        z3="-1.706603"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.175252"
                        y3="-1.433062"
                        z3="-0.316669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.120816"
                        y3="-1.605387"
                        z3="1.146802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.123934"
                        y3="2.572939"
                        z3="-0.599578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.089124"
                        y3="2.384665"
                        z3="0.855925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.881864"
                        y3="0.219688"
                        z3="2.232245"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.78144"
                        y3="-1.03398"
                        z3="1.681135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.669864"
                        y3="0.832693"
                        z3="-1.470307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.299036"
                        y3="1.626337"
                        z3="1.142666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.300464"
                        y3="2.613895"
                        z3="0.054238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.903622"
                        y3="-0.538977"
                        z3="-2.7227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.30948"
                        y3="-1.566172"
                        z3="-2.493938"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.771929"
                        y3="-2.018636"
                        z3="-1.775624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.346565"
                        y3="1.393259"
                        z3="-1.889665"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.695633"
                        y3="0.330344"
                        z3="-1.538262"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.03191"
                        y3="1.350432"
                        z3="-0.265725"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.016548"
                        y3="-2.240185"
                        z3="0.440183"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.513824"
                        y3="-1.662999"
                        z3="-0.266535"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.836946"
                        y3="-0.844015"
                        z3="1.137509"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.732779"
                        y3="-1.05869"
                        z3="0.922377"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.958739"
                        y3="-1.545307"
                        z3="-0.748948"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.443017"
                        y3="-2.384564"
                        z3="0.26519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.544363"
                        y3="-1.861082"
                        z3="1.671962"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.284977"
                        y3="0.26391"
                        z3="-0.700882"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.83338"
                        y3="0.967639"
                        z3="-1.324723"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.910853"
                        y3="-1.919826"
                        z3="2.128182"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.281193"
                        y3="-0.798816"
                        z3="0.852987"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.784093"
                        y3="-1.887301"
                        z3="-1.943398"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.898191"
                        y3="-0.491958"
                        z3="-3.003883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.32319"
                        y3="-1.151169"
                        z3="-2.593773"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.555449"
                        y3="-0.151353"
                        z3="3.306085"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.220462"
                        y3="0.365731"
                        z3="3.063024"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.937868"
                        y3="0.987898"
                        z3="2.025632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" 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 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
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                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
               </bondArray>
               <formula concise="C18H35NO2">
                  <atomArray count="18 35 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
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                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2791.37236673</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:betae">83.000381771930</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">166.000763543860</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.077853654926</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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20.1521 20.2607 20.6519 20.9460 20.9990 21.1127 21.2332 21.4455 21.6425 21.8481 22.0793 22.2889 22.4389 22.5018 22.6603 22.8123 23.0032 23.1514 23.3008 23.4760 23.5399 23.6508 23.8030 24.0596 24.0866 24.2347 24.2559 24.4921 24.6646 24.9427 25.1067 25.3458 25.4464 25.5970 25.7843 26.0348 26.1755 26.2280 26.3607 26.4503 26.6812 26.7909 26.9351 27.0196 27.1652 27.3740 27.4398 27.5219 27.7190 27.8829 28.0360 28.3485 28.4419 28.6296 28.7271 28.7489 28.9007 29.0266 29.1198 29.1658 29.2950 29.5069 29.6988 29.8185 29.8553 29.9864 30.0197 30.2769 30.4153 30.4467 30.6413 30.7508 30.8690 30.9450 31.0236 31.1624 31.2310 31.3147 31.5825 31.5966 31.7896 32.1563 32.1756 32.3300 32.5752 32.6871 32.7667 32.8506 32.9230 33.1008 33.2679 33.2948 33.4199 33.4908 33.5833 33.9147 34.0774 34.2734 34.3167 34.4144 34.4860 34.5477 34.6147 34.6884 34.9787 35.0907 35.2407 35.3663 35.4522 35.6637 35.8397 35.9725 36.0811 36.1428 36.2823 36.4849 36.6416 36.6882 36.7915 36.9563 37.1579 37.4135 37.4943 37.5470 37.7195 37.8465 37.8807 38.2000 38.2682 38.3387 38.5574 38.7220 38.7628 38.9226 39.0506 39.2687 39.4824 39.5220 39.6822 39.8408 40.1390 40.2627 40.3333 40.5016 40.6299 40.7385 40.8272 41.0570 41.1326 41.1910 41.3286 41.5174 41.6155 41.6430 41.7813 41.8844 42.0915 42.1778 42.2505 42.4601 42.4925 42.6746 42.7532 42.8135 42.9542 43.1352 43.1883 43.2702 43.3995 43.5588 43.6267 43.6495 43.7548 43.8777 44.0003 44.1222 44.3370 44.3938 44.4359 44.4588 44.7414 44.8615 44.9257 45.0342 45.3606 45.5134 45.5723 45.7590 45.8482 46.0440 46.0904 46.3090 46.4382 46.5496 46.7179 46.8303 47.0270 47.2053 47.3055 47.5114 47.5918 47.7218 47.9311 48.1195 48.1827 48.2755 48.6447 48.7201 48.8904 49.0311 49.2325 49.4828 49.6849 49.8100 49.9269 50.0969 50.4213 50.4783 51.1205 51.2285 51.4057 51.4367 51.6587 51.7086 51.9177 52.2254 52.5095 52.9845 53.5111 53.6526 54.4221 54.7329 54.9397 55.0652 55.2133 55.3555 55.5286 55.8210 56.2645 56.3169 56.3835 57.0374 57.2005 57.4300 57.7126 58.1037 58.3846 58.6046 58.6500 58.9034 59.2736 59.3362 59.7059 59.8901 59.9743 60.2229 60.4037 60.7270 60.9872 61.2357 61.3575 61.6280 62.0119 62.0936 62.4809 62.6102 62.8692 63.1666 63.4456 63.6088 64.0120 64.1155 64.5600 64.7252 64.9374 65.4973 66.0778 66.3918 66.6261 66.8035 67.1144 67.4448 67.5034 67.8315 68.0808 68.3016 68.8589 69.1365 69.3734 69.7588 70.0253 70.1435 70.4531 70.7109 70.9849 71.0791 71.2537 71.4633 71.5445 71.6259 71.9022 72.0174 72.2270 72.4495 72.5705 72.7730 73.0365 73.2878 73.6315 73.6930 73.8154 73.9205 74.0613 74.3264 74.4628 74.7039 74.8202 75.1430 75.1876 75.3642 75.6224 75.8170 75.9546 76.1894 76.4414 76.4949 76.9422 77.0454 77.2359 77.5939 77.6907 77.8686 77.9769 78.1088 78.1854 78.4021 78.4859 78.7169 79.1439 79.2570 79.3756 79.5975 79.6598 79.8122 79.9547 80.0013 80.2608 80.4003 80.5170 80.6433 80.9099 80.9745 81.1393 81.1694 81.4099 81.5385 81.6767 81.7646 81.8620 81.9883 82.0642 82.2154 82.3317 82.4500 82.6127 82.8206 82.8851 83.0458 83.3357 83.5719 83.7355 83.8119 84.0528 84.2919 84.4224 84.6426 84.7135 84.7459 84.8461 85.1038 85.1529 85.3896 85.4517 85.6366 85.7481 85.8915 86.0296 86.1539 86.2488 86.4681 86.5859 86.6261 86.7431 86.9571 87.0677 87.1804 87.2573 87.3208 87.4196 87.5406 87.6556 87.8232 88.0644 88.2745 88.3257 88.5132 88.7267 88.7922 88.9005 88.9727 89.0314 89.2270 89.2534 89.4586 89.5684 89.6172 89.6650 89.9599 90.0313 90.3055 90.3628 90.5977 90.6509 90.6742 90.7752 90.8225 91.0095 91.2577 91.3643 91.6532 91.6942 91.8043 91.9046 92.2389 92.4938 92.5751 92.6584 92.8486 92.9242 93.1378 93.1794 93.2451 93.4843 93.5924 93.7597 93.8690 94.0227 94.2115 94.2489 94.3214 94.4578 94.5134 94.8134 94.9489 95.1384 95.2799 95.5139 95.6142 95.6816 95.7778 95.8541 96.1359 96.1977 96.4171 96.6069 96.6610 96.7955 97.0627 97.2855 97.3702 97.5198 97.5924 97.7685 97.8145 98.0073 98.2736 98.3344 98.5412 98.6253 98.7151 98.9346 99.0635 99.2500 99.4802 99.5548 99.7003 99.8024 100.0067 100.1031 100.4273 100.5948 100.7457 100.8469 101.0027 101.0809 101.1164 101.2298 101.3368 101.5259 101.7178 101.7828 101.8436 102.0193 102.1237 102.2163 102.4367 102.4952 102.8467 103.0627 103.1443 103.2478 103.3471 103.3856 103.4167 103.6534 103.7306 103.8221 104.0271 104.1463 104.3034 104.4468 104.6016 104.7119 104.8044 104.8839 105.0360 105.2929 105.5080 105.6919 105.7449 106.0603 106.1457 106.4239 106.4573 106.6233 106.7957 106.9234 107.2120 107.2347 107.5131 107.7253 107.8467 108.1402 108.2285 108.3152 108.4442 108.7476 108.7749 108.8930 109.0015 109.1148 109.3273 109.4436 109.6398 109.8025 109.8837 109.9719 110.1604 110.4577 110.5156 110.6777 110.8463 110.8840 110.8949 111.0973 111.2125 111.4545 111.6863 111.7592 111.8705 112.1346 112.3063 112.4257 112.5924 112.7392 112.8705 113.0068 113.0338 113.2719 113.3185 113.4380 113.5983 113.8444 113.9308 114.0695 114.1091 114.2403 114.3031 114.4787 114.6910 114.8395 114.9170 115.0941 115.2078 115.2917 115.4734 115.5414 115.7137 115.8925 115.9481 116.0303 116.1184 116.2496 116.3100 116.3949 116.6551 116.7411 116.7477 117.0345 117.1437 117.2865 117.3218 117.4880 117.5357 117.8067 117.8907 117.9480 118.1202 118.2040 118.4412 118.5183 118.5879 118.7668 118.9100 118.9849 119.1544 119.1987 119.2961 119.4283 119.6228 119.8811 120.0195 120.1521 120.3827 120.4100 120.6047 120.7542 120.8868 120.9879 121.2643 121.4651 121.6333 121.6902 121.8804 122.0555 122.1045 122.3521 122.5313 122.5529 122.8847 122.9509 123.2751 123.3082 123.3931 123.4457 123.7449 124.0207 124.1209 124.2737 124.6704 124.8183 125.1479 125.3870 125.4994 125.8461 126.1160 126.3687 126.4449 126.7471 126.8288 126.9130 127.2756 127.3685 127.5876 127.6614 127.8012 127.8996 128.3100 128.5623 128.8055 128.9240 129.1027 129.2499 129.4816 129.5265 129.6653 129.7598 130.0057 130.1365 130.2736 130.3490 130.6044 130.6588 130.8690 130.9310 131.1264 131.2459 131.6237 131.7052 131.8388 131.9667 132.1749 132.4700 132.5472 132.6622 133.0060 133.0723 133.1877 133.3095 133.5244 133.6158 133.7168 133.9636 134.0446 134.2353 134.3668 134.4117 134.6415 134.7008 135.0206 135.2333 135.2903 135.4748 135.7753 135.8236 135.9585 136.1986 136.3254 136.5359 136.7994 136.9201 137.0271 137.3158 137.4048 137.6890 137.9632 138.0376 138.4306 138.7709 138.8427 138.8920 139.2053 139.4963 139.7979 140.0574 140.1440 140.5613 140.8240 140.9471 141.1401 141.2386 141.6656 142.0993 142.1680 142.6855 142.9048 143.0181 143.3784 143.7060 143.9389 143.9577 144.3027 144.3771 144.5365 144.8623 145.0558 145.3206 145.5640 145.8343 146.0009 146.1370 146.2613 146.5054 146.7541 147.1146 147.3985 147.4567 147.6191 147.9433 148.0145 148.1349 148.2270 148.5213 148.5394 148.9409 149.0525 149.2437 149.4790 149.5743 149.8030 149.9334 149.9671 150.2146 150.2348 150.7193 150.7902 151.0994 151.3772 151.4039 151.5154 151.7443 151.8775 152.0640 152.1610 152.3372 152.4878 152.5118 152.6304 152.9296 153.1114 153.4646 153.5575 153.8053 153.9216 154.0448 154.1248 154.2010 154.2694 154.4039 154.7259 154.8571 155.0191 155.3043 155.3689 155.4772 155.8610 155.9200 156.0971 156.4575 156.7278 157.1571 157.1831 157.5500 157.9163 158.0610 158.3413 158.5566 158.8144 158.9291 159.1335 159.3586 159.5352 159.7214 159.8699 160.0453 160.1798 160.2475 160.3483 160.5291 160.9236 161.2002 161.2725 161.6324 161.8107 161.9225 162.0623 162.4885 163.4027 163.7805 164.3137 164.8728 165.7163 166.9056 167.3064 168.1561 169.1979 169.8028 170.9069 171.8561 172.8282 176.0030 177.1298 179.0845 187.9418 189.5087 190.9355 194.4904 195.8084 199.0036 202.6196 203.4362 205.8421 209.0285 626.3131 628.2724 633.9603 637.5082 638.3733 640.5416 641.2273 642.9101 643.3584 643.5962 643.8954 644.1994 644.4831 646.6681 647.1035 647.1913 647.3350 652.4156 901.9601 1214.5431 1219.1635</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">-0.380960 -0.340216 -0.189754 0.077937 0.529955 -0.212900 -0.214193 0.227337 -0.271980 -0.258065 0.204962 0.009021 -0.339668 -0.326151 -0.325882 -0.198794 -0.096561 -0.083180 -0.106480 -0.255473 -0.245422 0.048125 0.081107 0.082309 0.085166 0.080907 0.065072 0.078584 0.082414 0.070387 0.076608 0.091529 0.062946 0.090149 0.088376 0.089928 0.086936 0.086123 0.092459 0.087018 0.086133 0.092892 0.084655 0.088847 0.078364 0.076060 0.083049 0.072389 0.066744 0.056057 0.081687 0.088182 0.078863 0.073940 0.088280 0.074180</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">8.3810 8.3402 7.1898 5.9221 5.4700 6.2129 6.2142 5.7727 6.2720 6.2581 5.7950 5.9910 6.3397 6.3262 6.3259 6.1988 6.0966 6.0832 6.1065 6.2555 6.2454 0.9519 0.9189 0.9177 0.9148 0.9191 0.9349 0.9214 0.9176 0.9296 0.9234 0.9085 0.9371 0.9099 0.9116 0.9101 0.9131 0.9139 0.9075 0.9130 0.9139 0.9071 0.9153 0.9112 0.9216 0.9239 0.9170 0.9276 0.9333 0.9439 0.9183 0.9118 0.9211 0.9261 0.9117 0.9258</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">-0.3810 -0.3402 -0.1898 0.0779 0.5300 -0.2129 -0.2142 0.2273 -0.2720 -0.2581 0.2050 0.0090 -0.3397 -0.3262 -0.3259 -0.1988 -0.0966 -0.0832 -0.1065 -0.2555 -0.2454 0.0481 0.0811 0.0823 0.0852 0.0809 0.0651 0.0786 0.0824 0.0704 0.0766 0.0915 0.0629 0.0901 0.0884 0.0899 0.0869 0.0861 0.0925 0.0870 0.0861 0.0929 0.0847 0.0888 0.0784 0.0761 0.0830 0.0724 0.0667 0.0561 0.0817 0.0882 0.0789 0.0739 0.0883 0.0742</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">2.0296 2.0604 2.8608 3.7061 3.8745 3.9222 3.9176 3.7368 4.0881 4.0370 3.8756 3.9689 3.9535 3.9311 3.9298 4.0092 3.9369 3.9702 3.8723 3.9153 3.9400 1.0181 1.0132 1.0219 1.0200 1.0145 1.0180 1.0220 1.0195 1.0243 0.9923 1.0135 0.9931 1.0041 1.0073 1.0044 1.0031 1.0104 1.0051 1.0034 1.0105 1.0050 1.0132 1.0031 1.0047 0.9994 0.9964 0.9954 1.0135 1.0060 1.0034 1.0123 1.0016 1.0042 1.0080 1.0113</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">2.0296 2.0604 2.8608 3.7061 3.8745 3.9222 3.9176 3.7368 4.0881 4.0370 3.8756 3.9689 3.9535 3.9311 3.9298 4.0092 3.9369 3.9702 3.8723 3.9153 3.9400 1.0181 1.0132 1.0219 1.0200 1.0145 1.0180 1.0220 1.0195 1.0243 0.9923 1.0135 0.9931 1.0041 1.0073 1.0044 1.0031 1.0104 1.0051 1.0034 1.0105 1.0050 1.0132 1.0031 1.0047 0.9994 0.9964 0.9954 1.0135 1.0060 1.0034 1.0123 1.0016 1.0042 1.0080 1.0113</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">0.8799 0.9979 1.0336 0.9945 0.9571 0.9523 0.9632 0.9115 0.9038 0.9330 1.0011 0.9405 0.9030 0.9520 1.0065 1.0009 0.9606 1.0004 1.0072 0.9262 0.9310 0.9308 0.9840 1.0357 1.0315 0.9958 0.9172 0.9553 0.9792 0.9741 0.9984 0.9937 0.9927 0.9941 0.9933 0.9981 0.9910 0.9934 0.9982 0.9908 0.9777 1.0017 0.9476 0.9978 0.9965 0.9294 0.9984 0.9961 0.9439 1.0029 1.0049 0.9940 0.9964 0.9883 0.9908 0.9992 0.9905</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">-0.028883671</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.323824623948</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.43455 -1.83291 -0.39837 -5.93819 5.86905 -0.06915 -3.66482 3.35355 -0.31126</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.51026</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.29697</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
