<?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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.262629"
                        y3="0.315473"
                        z3="-0.056667"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.059595"
                        y3="-1.224427"
                        z3="1.512437"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.272447"
                        y3="-1.59914"
                        z3="-1.268578"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.531298"
                        y3="-1.008056"
                        z3="0.089659"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.521339"
                        y3="-1.879804"
                        z3="0.633631"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.641483"
                        y3="1.697853"
                        z3="2.018028"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.547514"
                        y3="-0.813315"
                        z3="0.318037"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.767702"
                        y3="1.728959"
                        z3="2.262734"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.912762"
                        y3="2.44505"
                        z3="3.078818"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.178047"
                        y3="2.453266"
                        z3="3.213984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.571357"
                        y3="0.796482"
                        z3="-0.462123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.636131"
                        y3="1.01218"
                        z3="-1.96939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.663623"
                        y3="-0.14872"
                        z3="0.021832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.678141"
                        y3="2.134055"
                        z3="0.259423"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.758559"
                        y3="-0.834336"
                        z3="-0.494327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.622568"
                        y3="-2.040161"
                        z3="-0.08529"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.446174"
                        y3="-2.781212"
                        z3="0.553108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.922997"
                        y3="0.403652"
                        z3="0.322086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.454943"
                        y3="0.97826"
                        z3="-0.92556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.650763"
                        y3="-2.56925"
                        z3="1.432316"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.826328"
                        y3="-3.141974"
                        z3="-0.919677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.800285"
                        y3="1.253706"
                        z3="1.520988"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.354034"
                        y3="-3.899768"
                        z3="-0.257064"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.810032"
                        y3="-4.073088"
                        z3="-0.991731"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.215234"
                        y3="2.145985"
                        z3="-0.909401"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.197738"
                        y3="0.353353"
                        z3="-2.148048"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.70996"
                        y3="2.675164"
                        z3="-2.092142"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.692457"
                        y3="0.886773"
                        z3="-3.323211"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.449992"
                        y3="2.051124"
                        z3="-3.300737"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.292081"
                        y3="1.488321"
                        z3="1.553202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.616158"
                        y3="0.078376"
                        z3="-2.525213"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.811948"
                        y3="1.639935"
                        z3="-2.311247"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.564469"
                        y3="1.528686"
                        z3="-2.216742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.638044"
                        y3="-1.108308"
                        z3="-0.48941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.583546"
                        y3="-0.322117"
                        z3="1.095877"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.638759"
                        y3="0.302637"
                        z3="-0.165347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.639257"
                        y3="2.59908"
                        z3="0.041629"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.894949"
                        y3="2.822176"
                        z3="-0.06068"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.604046"
                        y3="2.010404"
                        z3="1.340332"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.224932"
                        y3="-0.304474"
                        z3="0.74281"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.408487"
                        y3="-2.845097"
                        z3="2.460788"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.477009"
                        y3="-3.204707"
                        z3="1.100345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.734665"
                        y3="-3.258647"
                        z3="-1.48631"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.167675"
                        y3="-4.609467"
                        z3="-0.317555"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.925632"
                        y3="-4.936451"
                        z3="-1.633637"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.447435"
                        y3="2.633636"
                        z3="0.027606"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.600717"
                        y3="-0.548073"
                        z3="-2.171203"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.304312"
                        y3="3.57857"
                        z3="-2.062505"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.481482"
                        y3="0.395384"
                        z3="-4.263736"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.833321"
                        y3="2.46843"
                        z3="-4.222468"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.05809"
                        y3="0.425581"
                        z3="1.5401"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.373486"
                        y3="2.008957"
                        z3="2.234883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.171228"
                        y3="1.897763"
                        z3="0.551642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.2626,.3155,-.0567;2.0596,-1.2244,1.5124;-4.2724,-1.5991,-1.2686;-2.5313,-1.0081,.0897;-.5213,-1.8798,.6336;1.6415,1.6979,2.018;2.5475,-.8133,.318;3.7677,1.729,2.2627;1.9128,2.4451,3.0788;3.178,2.4533,3.214;-5.5714,.7965,-.4621;-5.6361,1.0122,-1.9694;-6.6636,-.1487,.0218;-5.6781,2.1341,.2594;-3.7586,-.8343,-.4943;-1.6226,-2.0402,-.0853;.4462,-2.7812,.5531;2.923,.4037,.3221;3.4549,.9783,-.9256;1.6508,-2.5692,1.4323;-1.8263,-3.142,-.9197;2.8003,1.2537,1.521;.354,-3.8998,-.2571;-.81,-4.0731,-.9917;4.2152,2.146,-.9094;3.1977,.3534,-2.148;4.71,2.6752,-2.0921;3.6925,.8868,-3.3232;4.45,2.0511,-3.3007;.2921,1.4883,1.5532;-5.6162,.0784,-2.5252;-4.8119,1.6399,-2.3112;-6.5645,1.5287,-2.2167;-6.638,-1.1083,-.4894;-6.5835,-.3221,1.0959;-7.6388,.3026,-.1653;-6.6393,2.5991,.0416;-4.8949,2.8222,-.0607;-5.604,2.0104,1.3403;-2.2249,-.3045,.7428;1.4085,-2.8451,2.4608;2.477,-3.2047,1.1003;-2.7347,-3.2586,-1.4863;1.1677,-4.6095,-.3176;-.9256,-4.9365,-1.6336;4.4474,2.6336,.0276;2.6007,-.5481,-2.1712;5.3043,3.5786,-2.0625;3.4815,.3954,-4.2637;4.8333,2.4684,-4.2225;.0581,.4256,1.5401;-.3735,2.009,2.2349;.1712,1.8978,.5516;</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">1723</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">216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2849.8666651666 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">7.772e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.550 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">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.832 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="-4.26262942"
                                 y3="0.31547313"
                                 z3="-0.05666746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.05959469"
                                 y3="-1.22442678"
                                 z3="1.51243675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.27244681"
                                 y3="-1.59913994"
                                 z3="-1.26857769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.53129839"
                                 y3="-1.00805587"
                                 z3="0.08965911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.52133901"
                                 y3="-1.87980386"
                                 z3="0.63363059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.64148289"
                                 y3="1.69785287"
                                 z3="2.01802804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.54751401"
                                 y3="-0.81331536"
                                 z3="0.31803676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.76770157"
                                 y3="1.72895872"
                                 z3="2.26273441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.91276228"
                                 y3="2.44505009"
                                 z3="3.0788185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.17804678"
                                 y3="2.45326588"
                                 z3="3.21398412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.57135735"
                                 y3="0.79648183"
                                 z3="-0.46212304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.63613061"
                                 y3="1.01218015"
                                 z3="-1.9693895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.66362281"
                                 y3="-0.14872002"
                                 z3="0.02183177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.67814068"
                                 y3="2.13405506"
                                 z3="0.25942315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.75855899"
                                 y3="-0.83433559"
                                 z3="-0.49432662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.62256792"
                                 y3="-2.04016123"
                                 z3="-0.08528969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.44617387"
                                 y3="-2.78121208"
                                 z3="0.5531084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.92299712"
                                 y3="0.40365205"
                                 z3="0.32208565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.45494283"
                                 y3="0.97825982"
                                 z3="-0.92555952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.65076267"
                                 y3="-2.56925008"
                                 z3="1.43231585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.8263276"
                                 y3="-3.14197435"
                                 z3="-0.91967716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.80028549"
                                 y3="1.25370627"
                                 z3="1.52098768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.35403422"
                                 y3="-3.89976774"
                                 z3="-0.25706443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.81003168"
                                 y3="-4.07308839"
                                 z3="-0.99173115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.21523357"
                                 y3="2.14598471"
                                 z3="-0.9094013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.1977384"
                                 y3="0.353353"
                                 z3="-2.14804795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.70995962"
                                 y3="2.67516372"
                                 z3="-2.09214155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.69245714"
                                 y3="0.8867733"
                                 z3="-3.32321115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.44999164"
                                 y3="2.05112356"
                                 z3="-3.30073704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.29208064"
                                 y3="1.48832145"
                                 z3="1.55320229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.61615781"
                                 y3="0.07837615"
                                 z3="-2.52521316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.81194791"
                                 y3="1.63993524"
                                 z3="-2.31124713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.5644691"
                                 y3="1.52868587"
                                 z3="-2.21674238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.6380442"
                                 y3="-1.1083084"
                                 z3="-0.48940984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.5835458"
                                 y3="-0.32211713"
                                 z3="1.0958768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.63875856"
                                 y3="0.30263663"
                                 z3="-0.165347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.63925722"
                                 y3="2.59908048"
                                 z3="0.04162925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.89494946"
                                 y3="2.82217628"
                                 z3="-0.0606799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.60404615"
                                 y3="2.01040375"
                                 z3="1.3403321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.22493181"
                                 y3="-0.30447395"
                                 z3="0.74281041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.40848737"
                                 y3="-2.8450972"
                                 z3="2.46078818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.47700864"
                                 y3="-3.20470732"
                                 z3="1.10034503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.73466534"
                                 y3="-3.25864658"
                                 z3="-1.48630989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.16767465"
                                 y3="-4.6094673"
                                 z3="-0.31755518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.92563169"
                                 y3="-4.93645081"
                                 z3="-1.63363677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.44743456"
                                 y3="2.63363611"
                                 z3="0.02760637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.60071679"
                                 y3="-0.54807255"
                                 z3="-2.17120307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.30431186"
                                 y3="3.5785699"
                                 z3="-2.06250463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.48148158"
                                 y3="0.39538391"
                                 z3="-4.26373604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.8333213"
                                 y3="2.46842995"
                                 z3="-4.22246757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.05808954"
                                 y3="0.42558085"
                                 z3="1.54010001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.37348573"
                                 y3="2.00895742"
                                 z3="2.23488329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.17122814"
                                 y3="1.89776263"
                                 z3="0.55164247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.2626,.3155,-.0567;2.0596,-1.2244,1.5124;-4.2724,-1.5991,-1.2686;-2.5313,-1.0081,.0897;-.5213,-1.8798,.6336;1.6415,1.6979,2.018;2.5475,-.8133,.318;3.7677,1.729,2.2627;1.9128,2.4451,3.0788;3.178,2.4533,3.214;-5.5714,.7965,-.4621;-5.6361,1.0122,-1.9694;-6.6636,-.1487,.0218;-5.6781,2.1341,.2594;-3.7586,-.8343,-.4943;-1.6226,-2.0402,-.0853;.4462,-2.7812,.5531;2.923,.4037,.3221;3.4549,.9783,-.9256;1.6508,-2.5693,1.4323;-1.8263,-3.142,-.9197;2.8003,1.2537,1.521;.354,-3.8998,-.2571;-.81,-4.0731,-.9917;4.2152,2.146,-.9094;3.1977,.3534,-2.148;4.71,2.6752,-2.0921;3.6925,.8868,-3.3232;4.45,2.0511,-3.3007;.2921,1.4883,1.5532;-5.6162,.0784,-2.5252;-4.8119,1.6399,-2.3112;-6.5645,1.5287,-2.2167;-6.638,-1.1083,-.4894;-6.5835,-.3221,1.0959;-7.6388,.3026,-.1653;-6.6393,2.5991,.0416;-4.8949,2.8222,-.0607;-5.604,2.0104,1.3403;-2.2249,-.3045,.7428;1.4085,-2.8451,2.4608;2.477,-3.2047,1.1003;-2.7347,-3.2586,-1.4863;1.1677,-4.6095,-.3176;-.9256,-4.9365,-1.6336;4.4474,2.6336,.0276;2.6007,-.5481,-2.1712;5.3043,3.5786,-2.0625;3.4815,.3954,-4.2637;4.8333,2.4684,-4.2225;.0581,.4256,1.5401;-.3735,2.009,2.2349;.1712,1.8978,.5516;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-4.262629"
                        y3="0.315473"
                        z3="-0.056667"/>
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                        id="a2"
                        x3="2.059595"
                        y3="-1.224427"
                        z3="1.512437"/>
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                        id="a3"
                        x3="-4.272447"
                        y3="-1.59914"
                        z3="-1.268578"/>
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                        id="a4"
                        x3="-2.531298"
                        y3="-1.008056"
                        z3="0.089659"/>
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                        id="a5"
                        x3="-0.521339"
                        y3="-1.879804"
                        z3="0.633631"/>
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                        id="a6"
                        x3="1.641483"
                        y3="1.697853"
                        z3="2.018028"/>
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                        id="a7"
                        x3="2.547514"
                        y3="-0.813315"
                        z3="0.318037"/>
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                        id="a8"
                        x3="3.767702"
                        y3="1.728959"
                        z3="2.262734"/>
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                        id="a9"
                        x3="1.912762"
                        y3="2.44505"
                        z3="3.078818"/>
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                        id="a10"
                        x3="3.178047"
                        y3="2.453266"
                        z3="3.213984"/>
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                        id="a11"
                        x3="-5.571357"
                        y3="0.796482"
                        z3="-0.462123"/>
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                        id="a12"
                        x3="-5.636131"
                        y3="1.01218"
                        z3="-1.96939"/>
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                        x3="-6.663623"
                        y3="-0.14872"
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                        id="a14"
                        x3="-5.678141"
                        y3="2.134055"
                        z3="0.259423"/>
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                        id="a15"
                        x3="-3.758559"
                        y3="-0.834336"
                        z3="-0.494327"/>
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                        id="a16"
                        x3="-1.622568"
                        y3="-2.040161"
                        z3="-0.08529"/>
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                        id="a17"
                        x3="0.446174"
                        y3="-2.781212"
                        z3="0.553108"/>
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                        id="a18"
                        x3="2.922997"
                        y3="0.403652"
                        z3="0.322086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.454943"
                        y3="0.97826"
                        z3="-0.92556"/>
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                        id="a20"
                        x3="1.650763"
                        y3="-2.56925"
                        z3="1.432316"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.826328"
                        y3="-3.141974"
                        z3="-0.919677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.800285"
                        y3="1.253706"
                        z3="1.520988"/>
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                        id="a23"
                        x3="0.354034"
                        y3="-3.899768"
                        z3="-0.257064"/>
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                        id="a24"
                        x3="-0.810032"
                        y3="-4.073088"
                        z3="-0.991731"/>
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                        id="a25"
                        x3="4.215234"
                        y3="2.145985"
                        z3="-0.909401"/>
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                        id="a26"
                        x3="3.197738"
                        y3="0.353353"
                        z3="-2.148048"/>
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                        id="a27"
                        x3="4.70996"
                        y3="2.675164"
                        z3="-2.092142"/>
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                        id="a28"
                        x3="3.692457"
                        y3="0.886773"
                        z3="-3.323211"/>
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                        id="a29"
                        x3="4.449992"
                        y3="2.051124"
                        z3="-3.300737"/>
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                        id="a30"
                        x3="0.292081"
                        y3="1.488321"
                        z3="1.553202"/>
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                        id="a31"
                        x3="-5.616158"
                        y3="0.078376"
                        z3="-2.525213"/>
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                        id="a32"
                        x3="-4.811948"
                        y3="1.639935"
                        z3="-2.311247"/>
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                        id="a33"
                        x3="-6.564469"
                        y3="1.528686"
                        z3="-2.216742"/>
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                        id="a34"
                        x3="-6.638044"
                        y3="-1.108308"
                        z3="-0.48941"/>
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                        id="a35"
                        x3="-6.583546"
                        y3="-0.322117"
                        z3="1.095877"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.638759"
                        y3="0.302637"
                        z3="-0.165347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.639257"
                        y3="2.59908"
                        z3="0.041629"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.894949"
                        y3="2.822176"
                        z3="-0.06068"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.604046"
                        y3="2.010404"
                        z3="1.340332"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.224932"
                        y3="-0.304474"
                        z3="0.74281"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.408487"
                        y3="-2.845097"
                        z3="2.460788"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.477009"
                        y3="-3.204707"
                        z3="1.100345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.734665"
                        y3="-3.258647"
                        z3="-1.48631"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.167675"
                        y3="-4.609467"
                        z3="-0.317555"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.925632"
                        y3="-4.936451"
                        z3="-1.633637"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.447435"
                        y3="2.633636"
                        z3="0.027606"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.600717"
                        y3="-0.548073"
                        z3="-2.171203"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.304312"
                        y3="3.57857"
                        z3="-2.062505"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.481482"
                        y3="0.395384"
                        z3="-4.263736"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.833321"
                        y3="2.46843"
                        z3="-4.222468"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.05809"
                        y3="0.425581"
                        z3="1.5401"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.373486"
                        y3="2.008957"
                        z3="2.234883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.171228"
                        y3="1.897763"
                        z3="0.551642"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.2626,.3155,-.0567;2.0596,-1.2244,1.5124;-4.2724,-1.5991,-1.2686;-2.5313,-1.0081,.0897;-.5213,-1.8798,.6336;1.6415,1.6979,2.018;2.5475,-.8133,.318;3.7677,1.729,2.2627;1.9128,2.4451,3.0788;3.178,2.4533,3.214;-5.5714,.7965,-.4621;-5.6361,1.0122,-1.9694;-6.6636,-.1487,.0218;-5.6781,2.1341,.2594;-3.7586,-.8343,-.4943;-1.6226,-2.0402,-.0853;.4462,-2.7812,.5531;2.923,.4037,.3221;3.4549,.9783,-.9256;1.6508,-2.5692,1.4323;-1.8263,-3.142,-.9197;2.8003,1.2537,1.521;.354,-3.8998,-.2571;-.81,-4.0731,-.9917;4.2152,2.146,-.9094;3.1977,.3534,-2.148;4.71,2.6752,-2.0921;3.6925,.8868,-3.3232;4.45,2.0511,-3.3007;.2921,1.4883,1.5532;-5.6162,.0784,-2.5252;-4.8119,1.6399,-2.3112;-6.5645,1.5287,-2.2167;-6.638,-1.1083,-.4894;-6.5835,-.3221,1.0959;-7.6388,.3026,-.1653;-6.6393,2.5991,.0416;-4.8949,2.8222,-.0607;-5.604,2.0104,1.3403;-2.2249,-.3045,.7428;1.4085,-2.8451,2.4608;2.477,-3.2047,1.1003;-2.7347,-3.2586,-1.4863;1.1677,-4.6095,-.3176;-.9256,-4.9365,-1.6336;4.4474,2.6336,.0276;2.6007,-.5481,-2.1712;5.3043,3.5786,-2.0625;3.4815,.3954,-4.2637;4.8333,2.4684,-4.2225;.0581,.4256,1.5401;-.3735,2.009,2.2349;.1712,1.8978,.5516;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.97122926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2849.86666517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4234.83789442</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7548.31995513</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3313.48206070</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.27433417</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.30310491</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00410941</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999934236824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999934236824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999868473647</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.292354288394</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
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-10.5167 -10.4112 -10.2820 -10.1972 -9.5316 -8.9702 -8.8586 0.2682 0.8063 1.2504 1.5233 2.0191 2.5407 2.6939 3.0611 3.1442 3.3829 3.4904 3.6480 3.8112 3.9079 4.0010 4.1334 4.3102 4.3562 4.5055 4.5964 4.7337 4.7863 4.8362 4.9293 5.0630 5.1745 5.2663 5.5438 5.6025 5.6544 5.9005 5.9205 6.0159 6.1337 6.1783 6.2006 6.2896 6.3600 6.3818 6.5518 6.6154 6.7452 6.8327 6.8871 6.9102 7.0994 7.2088 7.3921 7.4541 7.5982 7.6912 7.7782 7.9480 7.9937 8.1046 8.2135 8.2911 8.4302 8.5029 8.6843 8.8415 8.9467 9.0198 9.0533 9.1464 9.2722 9.3363 9.4376 9.4914 9.6881 9.7840 9.8659 9.9478 9.9946 10.0990 10.1760 10.2287 10.5088 10.5549 10.6482 10.7459 10.8685 10.9159 10.9995 11.1129 11.2945 11.3126 11.3952 11.5246 11.5753 11.6725 11.7265 11.8369 11.8410 12.0143 12.0725 12.0784 12.2675 12.3185 12.4288 12.4935 12.6881 12.8037 12.9703 13.0236 13.0823 13.1576 13.2514 13.3091 13.3612 13.5236 13.5844 13.6594 13.7100 13.7539 13.8535 13.9399 13.9463 14.0379 14.1426 14.1754 14.2471 14.3041 14.4132 14.4381 14.5477 14.5690 14.7103 14.7482 14.7915 14.9076 14.9821 15.1505 15.1846 15.2564 15.3432 15.3974 15.6317 15.6825 15.7248 15.8873 15.9689 16.0178 16.0584 16.1642 16.3106 16.3598 16.5509 16.6807 16.8339 16.9601 17.1925 17.3243 17.4379 17.4928 17.6335 17.6708 17.7883 18.0264 18.1492 18.2521 18.3521 18.4758 18.6423 18.7452 19.1517 19.2972 19.3370 19.5108 19.5754 19.6383 19.8214 19.9707 20.0060 20.1601 20.2375 20.2859 20.3388 20.5027 20.5596 20.7971 20.8889 20.9988 21.0553 21.1842 21.2403 21.3580 21.4322 21.5155 21.6515 21.7819 21.9308 21.9770 22.0869 22.2121 22.2732 22.4579 22.5166 22.7252 22.7954 22.9958 23.0380 23.1709 23.2215 23.3475 23.5140 23.6232 23.6261 23.7330 23.8400 23.9217 24.1512 24.3232 24.4995 24.5952 24.8357 24.9361 25.0344 25.1286 25.1594 25.1803 25.2515 25.4614 25.6167 25.7786 26.0376 26.3822 26.4725 26.5214 26.7193 26.8844 26.9511 27.1653 27.2877 27.3398 27.4684 27.5413 27.6982 27.9103 28.1075 28.2274 28.2675 28.3113 28.3869 28.5379 28.6304 28.7662 28.9823 29.0531 29.1748 29.3319 29.4171 29.4726 29.5412 29.7389 29.8253 29.8943 30.2299 30.4404 30.4824 30.5607 30.6068 30.8332 30.9007 30.9649 31.0542 31.2604 31.4077 31.5787 31.7700 31.8518 31.9026 32.0646 32.2114 32.2311 32.4802 32.5131 32.5774 32.8916 32.9205 33.0494 33.1587 33.3639 33.4480 33.4739 33.7270 33.9742 34.0432 34.1282 34.2201 34.4457 34.5238 34.7752 34.8591 34.9608 35.1168 35.2511 35.4084 35.5567 35.7380 35.8827 35.9668 36.0543 36.3427 36.4539 36.6629 36.7790 36.9225 36.9899 37.0597 37.3931 37.5440 37.6715 37.7662 37.8277 37.9972 38.0372 38.1152 38.2581 38.4802 38.5243 38.6776 38.7228 38.9401 39.0192 39.0856 39.1973 39.3689 39.5863 39.6343 39.8316 39.8926 39.9829 40.0495 40.1154 40.1871 40.3706 40.4916 40.7928 40.8748 41.0505 41.1075 41.1949 41.3018 41.4973 41.6697 41.8605 41.8887 41.9722 42.1721 42.2169 42.2507 42.4488 42.5876 42.7109 42.7908 42.8696 42.9816 43.0104 43.1505 43.3958 43.4520 43.6423 43.7693 43.8497 44.0451 44.1185 44.3121 44.3385 44.4486 44.5200 44.6115 44.7606 44.9020 45.0531 45.2267 45.3532 45.3949 45.5026 45.5912 45.7514 45.8680 46.0730 46.1713 46.3292 46.3796 46.4437 46.5598 46.7088 47.0032 47.3547 47.3914 47.4472 47.5118 47.6934 47.7056 48.1028 48.1389 48.3876 48.4719 48.5555 48.6218 48.8513 49.0194 49.0829 49.3238 49.4510 49.8056 49.8244 49.9330 49.9657 50.3322 50.5028 50.6194 50.9032 50.9978 51.3426 51.4913 51.7525 51.7958 51.8512 51.9903 52.2403 52.3955 52.6602 53.0809 53.2165 53.8940 54.0488 54.3847 54.4727 54.5094 54.7854 54.9569 55.1270 55.3745 55.4975 55.7779 56.3503 56.6227 56.7860 56.7926 56.9309 57.0760 57.2927 57.5020 57.6741 57.7508 57.8620 57.8976 58.0494 58.4464 58.5774 58.7473 58.8786 59.1894 59.3028 59.4713 59.6023 59.7923 59.9295 60.2003 60.5908 60.8198 61.2225 61.2947 61.4407 61.7170 62.1760 62.2656 62.5649 62.7888 62.8073 63.1147 63.3024 63.4588 63.7300 63.8399 64.2284 64.4838 64.6659 64.9803 65.1378 65.2640 65.4694 65.5371 65.7982 66.2439 66.5891 66.7240 66.9419 67.0270 67.1978 67.2686 67.6739 67.6906 67.7979 67.9044 68.2342 68.2919 68.5467 68.6082 68.9598 69.1535 69.3245 69.3857 69.6655 70.2756 70.4025 70.5424 70.7780 70.8410 71.0736 71.3092 71.5096 71.6954 71.8670 72.2857 72.4811 72.6756 72.8490 72.9762 73.4402 73.5720 73.9672 74.3365 74.4132 74.5184 74.9290 75.1136 75.3220 75.4368 75.5304 75.6759 75.7903 75.8502 76.0467 76.0577 76.1813 76.5312 76.7428 76.8188 76.9156 77.0683 77.3409 77.4822 77.6507 77.6861 77.7948 77.8334 77.9054 78.0860 78.4675 78.6042 78.8107 78.9361 78.9903 79.0854 79.1895 79.2409 79.4082 79.4755 79.6881 79.7535 79.8513 80.1168 80.2491 80.3996 80.6238 80.7494 80.8593 80.8944 81.0563 81.2373 81.5360 81.6351 81.7191 81.7943 81.8945 82.2081 82.2988 82.3953 82.4223 82.6015 82.8518 82.9872 83.1386 83.2441 83.4051 83.5002 83.7059 83.7696 83.8489 84.1595 84.2686 84.4089 84.4615 84.6045 84.6570 84.7129 84.8051 84.9083 84.9737 85.0504 85.2237 85.4379 85.5210 85.5376 85.6009 85.7263 85.9603 86.0001 86.2319 86.3184 86.3682 86.5308 86.5707 86.7833 86.9331 87.1788 87.3381 87.4349 87.6019 87.6989 87.7784 87.8355 88.0669 88.1342 88.1622 88.4186 88.6012 88.6414 88.6682 88.7732 88.8885 88.9545 89.0239 89.1994 89.2902 89.4257 89.5382 89.6134 89.7066 89.7999 89.9044 90.2349 90.4845 90.5191 90.9628 91.1140 91.2072 91.3582 91.4030 91.5351 91.5425 91.7066 91.7688 91.8760 92.0624 92.1784 92.3506 92.3786 92.4648 92.6161 92.7722 92.7965 92.8679 92.9680 93.1087 93.2035 93.3996 93.4529 93.5265 93.7708 93.8966 94.0589 94.1269 94.2761 94.3903 94.6753 94.7341 94.8901 95.0043 95.0698 95.1391 95.4204 95.5574 95.5778 95.6628 95.8170 95.8779 96.0557 96.2340 96.3380 96.5183 96.5539 96.8102 96.9120 97.0103 97.1393 97.2680 97.3779 97.4653 97.5655 97.7082 97.8976 98.1024 98.1682 98.2738 98.4281 98.4702 98.5503 98.7654 98.8793 99.0239 99.0735 99.3226 99.3585 99.5693 99.6013 99.7739 99.9227 100.1582 100.3053 100.6554 100.7621 100.9301 101.0700 101.1679 101.3638 101.4735 101.6707 101.8227 102.2224 102.2813 102.4010 102.6172 102.7281 102.9162 102.9562 103.0952 103.4297 103.4432 103.6555 103.7583 103.8947 103.9328 104.1464 104.2122 104.3246 104.5507 104.6375 104.7863 105.0662 105.1582 105.2451 105.3439 105.4955 105.6433 105.7368 105.7803 105.9440 105.9795 106.1650 106.2777 106.4369 106.4928 106.7035 106.9509 107.0383 107.1741 107.2574 107.3713 107.4135 107.5837 107.8944 107.9688 108.1186 108.1720 108.4949 108.6254 108.8811 109.0006 109.0087 109.1564 109.3251 109.5196 109.7535 109.8002 109.8452 110.1775 110.3761 110.5455 110.6949 110.7084 110.8415 110.9708 111.0012 111.0976 111.3496 111.6663 111.7603 111.9077 112.1190 112.1790 112.3451 112.4951 112.6451 112.8702 112.9302 112.9475 113.2282 113.3850 113.7316 113.9240 113.9920 114.1961 114.2903 114.3350 114.5462 114.5901 114.6770 114.7726 114.9024 114.9727 115.1807 115.2617 115.4990 115.5110 115.6985 115.7330 115.8337 115.9545 116.1830 116.2267 116.3075 116.4793 116.6300 116.7837 116.9370 117.1698 117.2844 117.3209 117.4174 117.5777 117.6376 117.7238 117.8964 118.4091 118.4929 118.6738 118.8225 118.9704 118.9897 119.0685 119.2566 119.6605 119.9578 120.1096 120.2074 120.3329 120.7408 120.9798 120.9934 121.4788 121.7482 121.8208 121.8745 122.0196 122.0838 122.1479 122.4500 122.5587 122.7636 122.8667 123.1185 123.1507 123.2917 123.8185 124.4442 124.8098 125.0599 125.1923 125.4016 125.5631 125.9723 126.2469 126.3399 126.4278 126.7499 126.9810 127.4237 127.7433 127.8891 128.0950 128.1669 128.4285 128.6022 128.6781 128.8562 129.0562 129.0597 129.2967 129.3708 129.4743 129.5620 129.6856 129.7961 130.0157 130.0552 130.3553 130.4187 130.6198 130.6598 130.9105 130.9643 131.0571 131.4489 131.4820 131.7007 131.8606 131.9953 132.3017 132.3465 132.5380 132.5987 132.9622 133.3077 133.3510 133.3961 133.4482 133.7525 133.8349 133.9360 134.0000 134.3627 134.4364 134.6472 134.6819 134.9278 135.0168 135.5324 135.8755 136.3978 136.4384 136.6245 136.8231 137.0150 137.2475 137.5880 137.7174 137.9664 138.1287 138.3543 138.6134 138.9631 139.1420 139.4048 139.5037 139.8528 139.9231 140.1255 140.2349 140.4187 140.6631 140.8605 141.5786 141.6726 142.0696 142.3127 142.3320 142.4354 142.6125 142.7316 142.8931 143.0924 143.4838 143.7857 144.1190 144.2500 144.4600 144.5415 144.6389 144.7537 145.0240 145.2065 145.2862 145.4331 145.6152 145.6357 145.7568 146.0178 146.1164 146.4372 146.5338 146.7346 146.8331 147.0572 147.0877 147.4465 147.6470 148.0381 148.0616 148.2588 148.3909 148.4138 148.4680 148.5524 148.6153 148.8183 149.0280 149.2965 149.3637 149.3999 149.5775 149.7013 150.0193 150.3448 150.4087 150.6449 150.7162 150.9376 151.0291 151.2911 151.5559 151.6410 152.0154 152.2886 152.3679 152.7442 152.9418 153.2220 153.3663 154.1259 154.2813 154.4069 154.6741 155.1245 155.1700 155.4236 155.7549 155.8465 156.1663 156.3525 156.5313 156.8759 157.3321 157.3653 157.6954 157.8952 157.9549 158.0479 158.2412 158.6421 158.7110 158.9196 159.1271 159.2539 159.6537 160.6120 160.9515 161.0142 161.1977 161.9082 162.0566 162.3226 163.3305 164.0496 164.4148 164.7539 164.9325 165.7968 166.5385 167.3348 168.1783 168.7082 169.0175 169.5783 170.1032 170.9881 171.5067 171.7330 172.6278 172.7665 173.2964 175.1909 177.4006 177.6873 178.7977 179.9675 180.1540 181.3362 182.1503 183.5930 185.6513 185.7575 186.4660 187.0521 188.0881 188.1599 188.4976 188.7038 191.3884 192.1037 193.4220 195.8819 196.6856 196.9447 197.9245 200.7461 203.6614 207.6537 208.8658 216.5257 622.0402 622.3528 625.4830 632.2835 632.4475 633.4718 634.1754 635.1337 637.2890 637.9693 638.3474 639.9179 640.9914 646.0593 646.1632 648.1796 648.3461 648.6182 651.4530 659.2732 872.5829 873.6798 882.7656 884.8803 894.5950 900.5086 904.7848 1198.8080 1208.6044 1214.9742</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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.326314 -0.184720 -0.425799 -0.180596 -0.406807 0.086114 -0.106406 -0.198440 -0.150477 -0.081233 0.237406 -0.301088 -0.301233 -0.252955 0.493366 0.309906 0.146753 0.146327 -0.019489 0.024233 -0.197445 0.124485 -0.157418 -0.088882 -0.162267 -0.158692 -0.125621 -0.121500 -0.112232 -0.168867 0.118754 0.093670 0.089033 0.117195 0.094492 0.089518 0.081785 0.095502 0.096828 0.158938 0.097106 0.099081 0.153819 0.116254 0.131491 0.152977 0.125763 0.129099 0.126403 0.127378 0.112687 0.129058 0.123062</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.3263 8.1847 8.4258 7.1806 7.4068 6.9139 7.1064 7.1984 7.1505 7.0812 5.7626 6.3011 6.3012 6.2530 5.5066 5.6901 5.8532 5.8537 6.0195 5.9758 6.1974 5.8755 6.1574 6.0889 6.1623 6.1587 6.1256 6.1215 6.1122 6.1689 0.8812 0.9063 0.9110 0.8828 0.9055 0.9105 0.9182 0.9045 0.9032 0.8411 0.9029 0.9009 0.8462 0.8837 0.8685 0.8470 0.8742 0.8709 0.8736 0.8726 0.8873 0.8709 0.8769</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.3263 -0.1847 -0.4258 -0.1806 -0.4068 0.0861 -0.1064 -0.1984 -0.1505 -0.0812 0.2374 -0.3011 -0.3012 -0.2530 0.4934 0.3099 0.1468 0.1463 -0.0195 0.0242 -0.1974 0.1245 -0.1574 -0.0889 -0.1623 -0.1587 -0.1256 -0.1215 -0.1122 -0.1689 0.1188 0.0937 0.0890 0.1172 0.0945 0.0895 0.0818 0.0955 0.0968 0.1589 0.0971 0.0991 0.1538 0.1163 0.1315 0.1530 0.1258 0.1291 0.1264 0.1274 0.1127 0.1291 0.1231</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1049 2.0145 2.0761 3.1852 3.0338 3.3333 2.9067 2.9011 2.8020 2.8575 3.8779 3.9059 3.9092 3.9113 4.2713 4.0158 3.8574 3.8876 3.7806 3.9728 3.9715 4.0926 3.9460 3.9805 3.9637 4.0115 3.9665 3.9551 3.9574 3.8203 1.0194 1.0090 1.0062 1.0185 1.0092 1.0061 1.0103 1.0107 1.0107 1.0447 0.9967 1.0082 1.0291 1.0048 1.0016 1.0259 1.0260 1.0031 1.0023 0.9994 1.0284 1.0063 0.9877</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1049 2.0145 2.0761 3.1852 3.0338 3.3333 2.9067 2.9011 2.8020 2.8575 3.8779 3.9059 3.9092 3.9113 4.2713 4.0158 3.8574 3.8876 3.7806 3.9728 3.9715 4.0926 3.9460 3.9805 3.9637 4.0115 3.9665 3.9551 3.9574 3.8203 1.0194 1.0090 1.0062 1.0185 1.0092 1.0061 1.0103 1.0107 1.0107 1.0447 0.9967 1.0082 1.0291 1.0048 1.0016 1.0259 1.0260 1.0031 1.0023 0.9994 1.0284 1.0063 0.9877</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 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="56">0.8649 1.1791 0.8984 0.9582 1.8770 1.1671 1.0585 0.9547 1.4295 1.4271 1.0745 1.2674 0.8916 1.8576 1.1648 1.5866 1.4822 0.1115 0.9676 0.9688 0.9539 0.9881 0.9871 0.9803 0.9872 0.9877 0.9804 0.9870 0.9895 0.9894 1.3898 0.9280 1.4227 0.9806 0.9656 1.4049 1.3769 0.9696 1.0266 1.4703 0.9454 1.4037 0.9690 0.9753 1.4608 0.9285 1.4887 0.9558 1.4389 0.9750 1.4076 0.9775 0.9750 0.9547 0.9742 0.9736</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 10 0 14 1 6 1 19 2 14 3 14 3 15 3 39 4 15 4 16 5 8 5 21 5 29 6 17 7 9 7 21 8 9 8 21 10 11 10 12 10 13 11 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 15 20 16 19 16 22 17 18 17 21 18 24 18 25 19 40 19 41 20 23 20 42 22 23 22 43 23 44 24 26 24 45 25 27 25 46 26 28 26 47 27 28 27 48 28 49 29 50 29 51 29 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025957827</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.997187084632</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.59547 31.71700 -1.87847 3.66546 -4.44930 -0.78384 -12.25365 10.71414 -1.53951</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.55209</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.48690</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
