<?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="-5.991748"
                        y3="0.618324"
                        z3="-0.088802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.67444"
                        y3="-0.993446"
                        z3="-1.580886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.109116"
                        y3="-0.274232"
                        z3="1.796013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.901254"
                        y3="-0.024445"
                        z3="-0.128638"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.798528"
                        y3="-0.495563"
                        z3="-0.80205"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.063444"
                        y3="-1.598416"
                        z3="-0.840524"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.150628"
                        y3="0.199404"
                        z3="-1.163694"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.533755"
                        y3="-2.080853"
                        z3="0.576295"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.361062"
                        y3="-2.780004"
                        z3="-0.314589"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.444533"
                        y3="-3.051692"
                        z3="0.525763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.325278"
                        y3="0.839146"
                        z3="0.433778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.054999"
                        y3="1.467181"
                        z3="-0.747545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.987464"
                        y3="-0.481029"
                        z3="0.810868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.301283"
                        y3="1.815039"
                        z3="1.604409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.022635"
                        y3="0.073854"
                        z3="0.646334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.651071"
                        y3="-0.526101"
                        z3="0.21082"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.563778"
                        y3="-0.944532"
                        z3="-0.626932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.277894"
                        y3="0.115352"
                        z3="-0.577206"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.964705"
                        y3="1.354016"
                        z3="-0.178494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.294235"
                        y3="-0.902546"
                        z3="-1.864407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.303081"
                        y3="-1.006773"
                        z3="1.473932"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.924153"
                        y3="-1.174781"
                        z3="-0.283035"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.109017"
                        y3="-1.449508"
                        z3="0.580885"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.010799"
                        y3="-1.468125"
                        z3="1.635281"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.66671"
                        y3="2.566231"
                        z3="-0.802296"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9255"
                        y3="1.330014"
                        z3="0.831277"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.318365"
                        y3="3.725168"
                        z3="-0.421556"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.577052"
                        y3="2.494154"
                        z3="1.208501"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.278007"
                        y3="3.693508"
                        z3="0.581987"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.899719"
                        y3="-0.971196"
                        z3="-1.834624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.066212"
                        y3="0.798561"
                        z3="-1.609005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.587536"
                        y3="2.405211"
                        z3="-1.048894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.088554"
                        y3="1.68076"
                        z3="-0.476168"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.039038"
                        y3="-0.303869"
                        z3="1.041327"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.948794"
                        y3="-1.187972"
                        z3="-0.019426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.52835"
                        y3="-0.942078"
                        z3="1.682145"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.324833"
                        y3="2.089412"
                        z3="1.864074"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.773681"
                        y3="2.732112"
                        z3="1.337212"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.834385"
                        y3="1.390707"
                        z3="2.489745"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.961806"
                        y3="0.292336"
                        z3="-1.084207"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.07445"
                        y3="-1.765751"
                        z3="-2.496852"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07264"
                        y3="0.002237"
                        z3="-2.436637"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.008638"
                        y3="-1.017571"
                        z3="2.287468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.901104"
                        y3="-1.815602"
                        z3="0.706504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.701156"
                        y3="-1.849496"
                        z3="2.599483"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.92526"
                        y3="2.591531"
                        z3="-1.58916"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.152162"
                        y3="0.405546"
                        z3="1.348421"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.081377"
                        y3="4.658863"
                        z3="-0.914055"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.314929"
                        y3="2.461977"
                        z3="1.99888"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.78888"
                        y3="4.601305"
                        z3="0.873928"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.65005"
                        y3="-1.692659"
                        z3="-2.142286"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.304154"
                        y3="-0.680533"
                        z3="-2.697317"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.388876"
                        y3="-0.089432"
                        z3="-1.423826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" 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 a23" order="S"/>
                  <bond atomRefs2="a17 a20" 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 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" 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:-5.9917,.6183,-.0888;1.6744,-.9934,-1.5809;-5.1091,-.2742,1.796;-3.9013,-.0244,-.1286;-1.7985,-.4956,-.8021;5.0634,-1.5984,-.8405;2.1506,.1994,-1.1637;3.5338,-2.0809,.5763;5.3611,-2.78,-.3146;4.4445,-3.0517,.5258;-7.3253,.8391,.4338;-8.055,1.4672,-.7475;-7.9875,-.481,.8109;-7.3013,1.815,1.6044;-5.0226,.0739,.6463;-2.6511,-.5261,.2108;-.5638,-.9445,-.6269;3.2779,.1154,-.5772;3.9647,1.354,-.1785;.2942,-.9025,-1.8644;-2.3031,-1.0068,1.4739;3.9242,-1.1748,-.283;-.109,-1.4495,.5809;-1.0108,-1.4681,1.6353;3.6667,2.5662,-.8023;4.9255,1.33,.8313;4.3184,3.7252,-.4216;5.5771,2.4942,1.2085;5.278,3.6935,.582;5.8997,-.9712,-1.8346;-8.0662,.7986,-1.609;-7.5875,2.4052,-1.0489;-9.0886,1.6808,-.4762;-9.039,-.3039,1.0413;-7.9488,-1.188,-.0194;-7.5283,-.9421,1.6821;-8.3248,2.0894,1.8641;-6.7737,2.7321,1.3372;-6.8344,1.3907,2.4897;-3.9618,.2923,-1.0842;.0745,-1.7658,-2.4969;.0726,.0022,-2.4366;-3.0086,-1.0176,2.2875;.9011,-1.8156,.7065;-.7012,-1.8495,2.5995;2.9253,2.5915,-1.5892;5.1522,.4055,1.3484;4.0814,4.6589,-.9141;6.3149,2.462,1.9989;5.7889,4.6013,.8739;6.6501,-1.6927,-2.1423;5.3042,-.6805,-2.6973;6.3889,-.0894,-1.4238;</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">2737.1006057066 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">7.622e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.545 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">0.271 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.823 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="-5.99174774"
                                 y3="0.61832378"
                                 z3="-0.08880195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6744402"
                                 y3="-0.99344642"
                                 z3="-1.58088606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.10911624"
                                 y3="-0.27423242"
                                 z3="1.79601298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.90125386"
                                 y3="-0.0244453"
                                 z3="-0.12863835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.79852772"
                                 y3="-0.49556339"
                                 z3="-0.80205026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.06344396"
                                 y3="-1.59841586"
                                 z3="-0.84052421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.15062802"
                                 y3="0.19940388"
                                 z3="-1.16369434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.53375537"
                                 y3="-2.08085267"
                                 z3="0.57629453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.36106204"
                                 y3="-2.7800038"
                                 z3="-0.31458922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.44453337"
                                 y3="-3.05169243"
                                 z3="0.52576269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.32527752"
                                 y3="0.83914616"
                                 z3="0.43377764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.05499918"
                                 y3="1.46718115"
                                 z3="-0.7475452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.98746417"
                                 y3="-0.4810288"
                                 z3="0.8108682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.30128307"
                                 y3="1.81503886"
                                 z3="1.60440884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.02263549"
                                 y3="0.07385351"
                                 z3="0.64633396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6510708"
                                 y3="-0.52610068"
                                 z3="0.21082014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.56377759"
                                 y3="-0.94453244"
                                 z3="-0.62693183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.27789389"
                                 y3="0.11535223"
                                 z3="-0.57720579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.96470524"
                                 y3="1.35401624"
                                 z3="-0.17849414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.29423479"
                                 y3="-0.90254617"
                                 z3="-1.86440726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.30308093"
                                 y3="-1.00677263"
                                 z3="1.47393182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.92415296"
                                 y3="-1.17478129"
                                 z3="-0.28303479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.10901709"
                                 y3="-1.44950845"
                                 z3="0.58088493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.01079932"
                                 y3="-1.46812483"
                                 z3="1.63528083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.66671014"
                                 y3="2.56623055"
                                 z3="-0.80229582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.92550044"
                                 y3="1.3300144"
                                 z3="0.83127697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.31836524"
                                 y3="3.72516778"
                                 z3="-0.42155626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.57705246"
                                 y3="2.49415365"
                                 z3="1.20850125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.27800674"
                                 y3="3.69350792"
                                 z3="0.58198706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.89971877"
                                 y3="-0.97119554"
                                 z3="-1.83462425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.0662121"
                                 y3="0.79856141"
                                 z3="-1.60900533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.587536"
                                 y3="2.40521086"
                                 z3="-1.0488942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.08855426"
                                 y3="1.68076034"
                                 z3="-0.47616801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.03903812"
                                 y3="-0.30386909"
                                 z3="1.0413267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.94879446"
                                 y3="-1.18797189"
                                 z3="-0.0194265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.52834978"
                                 y3="-0.9420782"
                                 z3="1.68214523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.32483347"
                                 y3="2.08941225"
                                 z3="1.86407405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.77368111"
                                 y3="2.73211214"
                                 z3="1.33721177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.83438491"
                                 y3="1.39070724"
                                 z3="2.48974527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9618058"
                                 y3="0.2923359"
                                 z3="-1.08420664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.07444974"
                                 y3="-1.76575143"
                                 z3="-2.49685157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.07263999"
                                 y3="0.00223732"
                                 z3="-2.43663653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.00863798"
                                 y3="-1.01757095"
                                 z3="2.28746777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.90110394"
                                 y3="-1.81560209"
                                 z3="0.70650421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.70115624"
                                 y3="-1.84949557"
                                 z3="2.59948251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.92526048"
                                 y3="2.59153089"
                                 z3="-1.58915994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.15216199"
                                 y3="0.40554602"
                                 z3="1.34842149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.08137734"
                                 y3="4.65886297"
                                 z3="-0.91405525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.3149293"
                                 y3="2.46197741"
                                 z3="1.99887989">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.78888012"
                                 y3="4.6013051"
                                 z3="0.8739284">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.65005033"
                                 y3="-1.69265901"
                                 z3="-2.14228612">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a52"
                                 x3="5.30415428"
                                 y3="-0.68053273"
                                 z3="-2.69731681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.38887641"
                                 y3="-0.08943178"
                                 z3="-1.42382592">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" 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 a23" order="S"/>
                           <bond atomRefs2="a17 a20" 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 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" 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:-5.9917,.6183,-.0888;1.6744,-.9934,-1.5809;-5.1091,-.2742,1.796;-3.9013,-.0244,-.1286;-1.7985,-.4956,-.8021;5.0634,-1.5984,-.8405;2.1506,.1994,-1.1637;3.5338,-2.0809,.5763;5.3611,-2.78,-.3146;4.4445,-3.0517,.5258;-7.3253,.8391,.4338;-8.055,1.4672,-.7475;-7.9875,-.481,.8109;-7.3013,1.815,1.6044;-5.0226,.0739,.6463;-2.6511,-.5261,.2108;-.5638,-.9445,-.6269;3.2779,.1154,-.5772;3.9647,1.354,-.1785;.2942,-.9025,-1.8644;-2.3031,-1.0068,1.4739;3.9242,-1.1748,-.283;-.109,-1.4495,.5809;-1.0108,-1.4681,1.6353;3.6667,2.5662,-.8023;4.9255,1.33,.8313;4.3184,3.7252,-.4216;5.5771,2.4942,1.2085;5.278,3.6935,.582;5.8997,-.9712,-1.8346;-8.0662,.7986,-1.609;-7.5875,2.4052,-1.0489;-9.0886,1.6808,-.4762;-9.039,-.3039,1.0413;-7.9488,-1.188,-.0194;-7.5283,-.9421,1.6821;-8.3248,2.0894,1.8641;-6.7737,2.7321,1.3372;-6.8344,1.3907,2.4897;-3.9618,.2923,-1.0842;.0744,-1.7658,-2.4969;.0726,.0022,-2.4366;-3.0086,-1.0176,2.2875;.9011,-1.8156,.7065;-.7012,-1.8495,2.5995;2.9253,2.5915,-1.5892;5.1522,.4055,1.3484;4.0814,4.6589,-.9141;6.3149,2.462,1.9989;5.7889,4.6013,.8739;6.6501,-1.6927,-2.1423;5.3042,-.6805,-2.6973;6.3889,-.0894,-1.4238;</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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                        y3="0.618324"
                        z3="-0.088802"/>
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                        x3="1.67444"
                        y3="-0.993446"
                        z3="-1.580886"/>
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                        x3="-5.109116"
                        y3="-0.274232"
                        z3="1.796013"/>
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                        y3="-0.024445"
                        z3="-0.128638"/>
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                        x3="-1.798528"
                        y3="-0.495563"
                        z3="-0.80205"/>
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                        x3="5.063444"
                        y3="-1.598416"
                        z3="-0.840524"/>
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                        x3="2.150628"
                        y3="0.199404"
                        z3="-1.163694"/>
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                        id="a8"
                        x3="3.533755"
                        y3="-2.080853"
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                        y3="-2.780004"
                        z3="-0.314589"/>
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                        x3="4.444533"
                        y3="-3.051692"
                        z3="0.525763"/>
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                        x3="-7.325278"
                        y3="0.839146"
                        z3="0.433778"/>
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                        x3="-8.054999"
                        y3="1.467181"
                        z3="-0.747545"/>
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                        z3="0.21082"/>
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                        id="a17"
                        x3="-0.563778"
                        y3="-0.944532"
                        z3="-0.626932"/>
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                        id="a18"
                        x3="3.277894"
                        y3="0.115352"
                        z3="-0.577206"/>
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                        id="a19"
                        x3="3.964705"
                        y3="1.354016"
                        z3="-0.178494"/>
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                        x3="0.294235"
                        y3="-0.902546"
                        z3="-1.864407"/>
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                        id="a21"
                        x3="-2.303081"
                        y3="-1.006773"
                        z3="1.473932"/>
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                        id="a22"
                        x3="3.924153"
                        y3="-1.174781"
                        z3="-0.283035"/>
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                        id="a23"
                        x3="-0.109017"
                        y3="-1.449508"
                        z3="0.580885"/>
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                        id="a24"
                        x3="-1.010799"
                        y3="-1.468125"
                        z3="1.635281"/>
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                        id="a25"
                        x3="3.66671"
                        y3="2.566231"
                        z3="-0.802296"/>
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                        id="a26"
                        x3="4.9255"
                        y3="1.330014"
                        z3="0.831277"/>
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                        id="a27"
                        x3="4.318365"
                        y3="3.725168"
                        z3="-0.421556"/>
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                        id="a28"
                        x3="5.577052"
                        y3="2.494154"
                        z3="1.208501"/>
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                        id="a29"
                        x3="5.278007"
                        y3="3.693508"
                        z3="0.581987"/>
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                        x3="5.899719"
                        y3="-0.971196"
                        z3="-1.834624"/>
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                        x3="-8.066212"
                        y3="0.798561"
                        z3="-1.609005"/>
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                        id="a32"
                        x3="-7.587536"
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                        x3="-9.088554"
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                        z3="-0.476168"/>
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                        x3="-9.039038"
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                        id="a35"
                        x3="-7.948794"
                        y3="-1.187972"
                        z3="-0.019426"/>
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                        id="a36"
                        x3="-7.52835"
                        y3="-0.942078"
                        z3="1.682145"/>
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                        id="a37"
                        x3="-8.324833"
                        y3="2.089412"
                        z3="1.864074"/>
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                        id="a38"
                        x3="-6.773681"
                        y3="2.732112"
                        z3="1.337212"/>
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                        id="a39"
                        x3="-6.834385"
                        y3="1.390707"
                        z3="2.489745"/>
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                        id="a40"
                        x3="-3.961806"
                        y3="0.292336"
                        z3="-1.084207"/>
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                        id="a41"
                        x3="0.07445"
                        y3="-1.765751"
                        z3="-2.496852"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07264"
                        y3="0.002237"
                        z3="-2.436637"/>
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                        id="a43"
                        x3="-3.008638"
                        y3="-1.017571"
                        z3="2.287468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.901104"
                        y3="-1.815602"
                        z3="0.706504"/>
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                        id="a45"
                        x3="-0.701156"
                        y3="-1.849496"
                        z3="2.599483"/>
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                        id="a46"
                        x3="2.92526"
                        y3="2.591531"
                        z3="-1.58916"/>
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                        id="a47"
                        x3="5.152162"
                        y3="0.405546"
                        z3="1.348421"/>
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                        id="a48"
                        x3="4.081377"
                        y3="4.658863"
                        z3="-0.914055"/>
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                        id="a49"
                        x3="6.314929"
                        y3="2.461977"
                        z3="1.99888"/>
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                        id="a50"
                        x3="5.78888"
                        y3="4.601305"
                        z3="0.873928"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.65005"
                        y3="-1.692659"
                        z3="-2.142286"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.304154"
                        y3="-0.680533"
                        z3="-2.697317"/>
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                        id="a53"
                        x3="6.388876"
                        y3="-0.089432"
                        z3="-1.423826"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <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 a23" order="S"/>
                  <bond atomRefs2="a17 a20" 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 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
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                  <bond atomRefs2="a29 a50" order="S"/>
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                  <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:-5.9917,.6183,-.0888;1.6744,-.9934,-1.5809;-5.1091,-.2742,1.796;-3.9013,-.0244,-.1286;-1.7985,-.4956,-.8021;5.0634,-1.5984,-.8405;2.1506,.1994,-1.1637;3.5338,-2.0809,.5763;5.3611,-2.78,-.3146;4.4445,-3.0517,.5258;-7.3253,.8391,.4338;-8.055,1.4672,-.7475;-7.9875,-.481,.8109;-7.3013,1.815,1.6044;-5.0226,.0739,.6463;-2.6511,-.5261,.2108;-.5638,-.9445,-.6269;3.2779,.1154,-.5772;3.9647,1.354,-.1785;.2942,-.9025,-1.8644;-2.3031,-1.0068,1.4739;3.9242,-1.1748,-.283;-.109,-1.4495,.5809;-1.0108,-1.4681,1.6353;3.6667,2.5662,-.8023;4.9255,1.33,.8313;4.3184,3.7252,-.4216;5.5771,2.4942,1.2085;5.278,3.6935,.582;5.8997,-.9712,-1.8346;-8.0662,.7986,-1.609;-7.5875,2.4052,-1.0489;-9.0886,1.6808,-.4762;-9.039,-.3039,1.0413;-7.9488,-1.188,-.0194;-7.5283,-.9421,1.6821;-8.3248,2.0894,1.8641;-6.7737,2.7321,1.3372;-6.8344,1.3907,2.4897;-3.9618,.2923,-1.0842;.0745,-1.7658,-2.4969;.0726,.0022,-2.4366;-3.0086,-1.0176,2.2875;.9011,-1.8156,.7065;-.7012,-1.8495,2.5995;2.9253,2.5915,-1.5892;5.1522,.4055,1.3484;4.0814,4.6589,-.9141;6.3149,2.462,1.9989;5.7889,4.6013,.8739;6.6501,-1.6927,-2.1423;5.3042,-.6805,-2.6973;6.3889,-.0894,-1.4238;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.97132994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2737.10060571</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4122.07193565</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7323.54528994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3201.47335429</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.25764707</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.28631713</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00412171</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">108.000103099222</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">108.000103099222</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">216.000206198444</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.287304038435</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            size="1252"
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-10.3694 -10.1856 -10.0439 -9.9257 -9.8139 -8.9863 -8.4846 0.1084 1.2439 1.3585 1.6067 1.7208 2.3758 2.9751 3.0283 3.1701 3.4897 3.7350 3.8843 4.0603 4.1500 4.2164 4.3290 4.5071 4.5716 4.5890 4.6558 4.6723 4.7773 4.8782 5.0275 5.0958 5.1677 5.3125 5.3351 5.4712 5.6372 5.7694 5.8702 6.0902 6.1901 6.3045 6.3282 6.4230 6.5215 6.5875 6.6872 6.7526 6.8530 6.9723 7.0197 7.1135 7.1669 7.2832 7.4256 7.5625 7.6562 7.7073 7.9250 8.0268 8.0746 8.1423 8.3119 8.3950 8.5745 8.5979 8.6295 8.7598 8.9549 9.0304 9.1495 9.2085 9.2948 9.3785 9.5116 9.5758 9.6267 9.7028 9.8007 9.9353 9.9925 10.1019 10.2439 10.3270 10.4414 10.6901 10.7280 10.8551 11.1235 11.1891 11.2191 11.3256 11.4674 11.4999 11.6077 11.6461 11.7110 11.7721 11.8953 11.9835 12.0501 12.0679 12.2083 12.2657 12.3266 12.3753 12.5688 12.6555 12.7353 12.7585 12.8471 12.9386 13.0937 13.2099 13.2645 13.3286 13.5098 13.5640 13.6806 13.7152 13.8162 13.9062 13.9504 14.0363 14.0912 14.1588 14.2705 14.3684 14.4254 14.4440 14.4954 14.5702 14.6272 14.6819 14.8176 14.9248 14.9584 15.0373 15.0986 15.1757 15.2492 15.3192 15.4312 15.4650 15.6206 15.6536 15.7189 15.7724 15.8803 15.9710 16.2692 16.2850 16.3999 16.4271 16.6373 16.7906 16.8924 17.1168 17.1846 17.2581 17.4645 17.5871 17.7181 17.8595 17.9746 18.0446 18.0814 18.3852 18.3954 18.5693 18.7065 18.7963 18.8942 18.9331 19.0797 19.1484 19.2630 19.4666 19.5619 19.7639 19.9089 19.9930 20.0443 20.1856 20.3475 20.3965 20.4982 20.5671 20.8341 20.9842 21.0106 21.0890 21.2545 21.3420 21.3912 21.4871 21.6067 21.7109 21.8317 22.0340 22.1796 22.4440 22.4777 22.6254 22.6850 22.8030 22.9928 23.1309 23.2060 23.2454 23.3917 23.4509 23.5989 23.7090 23.7996 23.9440 24.0463 24.1611 24.1786 24.2906 24.4244 24.7444 24.8306 24.9127 25.1158 25.2971 25.4066 25.4430 25.5944 25.6022 25.8118 25.9119 26.1019 26.2585 26.4827 26.5480 26.7507 27.0411 27.1621 27.2680 27.2902 27.4319 27.6394 27.6816 27.7853 27.9364 28.0367 28.1889 28.2573 28.3148 28.5121 28.5915 28.7632 28.8380 28.9241 29.0057 29.1730 29.2705 29.3687 29.6174 29.7558 29.8905 30.1482 30.1650 30.2823 30.3801 30.6033 30.7146 30.9822 31.0632 31.1078 31.1586 31.3508 31.4452 31.5735 31.6325 31.7273 31.9624 32.1388 32.2543 32.3718 32.4623 32.5019 32.6801 32.7593 32.9936 33.2071 33.2893 33.4016 33.5364 33.6996 33.7729 33.9571 34.1867 34.2875 34.3294 34.3905 34.5409 34.7506 34.8793 35.0558 35.0891 35.3370 35.4882 35.5868 35.8144 35.8761 35.9844 36.0760 36.1370 36.5230 36.7927 36.9180 36.9702 37.1011 37.1666 37.2758 37.4235 37.4735 37.6108 37.7806 37.8384 38.0084 38.0932 38.1482 38.2824 38.4330 38.5368 38.6014 38.7960 38.9829 39.0609 39.1801 39.3804 39.4777 39.6460 39.7213 39.8514 39.9678 40.1480 40.2386 40.3377 40.4609 40.7056 40.8155 40.9855 41.1119 41.1339 41.3128 41.4307 41.5676 41.9168 41.9572 41.9611 42.1611 42.2234 42.3684 42.4791 42.4946 42.6277 42.7210 42.7831 42.9338 43.0711 43.1325 43.2270 43.3508 43.3647 43.5863 43.6989 43.8247 43.9368 44.1168 44.1566 44.2668 44.4471 44.5994 44.7158 44.8338 44.9100 45.0650 45.2671 45.3905 45.5175 45.7822 45.8697 45.9241 45.9815 46.0699 46.1506 46.3496 46.4399 46.5512 46.6181 46.7336 46.7931 46.9483 47.1834 47.3048 47.3788 47.4323 47.6775 47.8901 47.9446 48.0978 48.4342 48.5845 48.7468 48.8710 48.9707 49.1883 49.2250 49.3134 49.4743 49.5151 49.8009 49.8362 50.2309 50.5555 50.6287 50.7595 50.8857 51.1600 51.2326 51.3744 51.7088 51.7964 51.9680 52.0496 52.1681 52.3576 52.9213 53.2139 53.6183 54.0592 54.1305 54.3346 54.6606 54.8146 55.0936 55.3559 55.4985 55.6510 56.0175 56.1246 56.1500 56.5000 56.6253 56.8336 57.0567 57.2975 57.4115 57.5098 57.6149 57.7124 57.8945 58.0954 58.1954 58.2652 58.5968 58.9103 58.9752 59.2955 59.5227 59.5808 59.6548 59.8711 60.1888 60.3603 60.7469 60.8217 60.8900 61.2206 61.6694 61.8203 61.9658 62.3389 62.4739 62.8371 62.9271 63.0877 63.4417 63.7269 63.8089 64.0015 64.1461 64.3918 64.5367 64.6996 64.8422 65.1158 65.3389 65.6533 65.7883 65.9999 66.3227 66.7595 66.8832 67.0094 67.1976 67.5064 67.5754 67.9563 68.0669 68.2013 68.3153 68.3957 68.4708 68.6427 68.7854 69.3538 69.5905 69.7381 69.9570 70.2411 70.4487 70.7580 70.9440 71.0760 71.0964 71.3707 71.6529 71.7269 71.8935 71.9866 72.5877 72.6475 72.8907 73.0812 73.2209 73.2561 73.7733 73.9867 74.0820 74.4177 74.6371 74.6886 74.9727 75.1999 75.3922 75.5988 75.8778 76.0349 76.1815 76.3456 76.4181 76.4900 76.7523 76.7947 77.1007 77.1767 77.2265 77.5339 77.6049 77.6817 77.7895 77.8742 78.1188 78.2596 78.4906 78.7425 78.8862 79.0267 79.0804 79.2229 79.2895 79.3498 79.4368 79.5433 79.9431 80.0897 80.1403 80.3233 80.5201 80.5569 80.6460 80.8642 80.9525 81.1352 81.2278 81.3907 81.5349 81.6738 81.7860 81.8608 82.0321 82.1735 82.3761 82.5328 82.6386 82.7009 82.9410 83.0341 83.2154 83.4117 83.4510 83.7164 83.7991 84.0022 84.1052 84.1715 84.2183 84.4363 84.5744 84.5987 84.7819 84.8812 84.9865 85.1270 85.1847 85.2121 85.2866 85.3668 85.4322 85.5251 85.6953 85.8710 86.0040 86.1434 86.2855 86.4359 86.5104 86.6324 86.7158 86.9039 86.9518 87.2061 87.2509 87.4138 87.5799 87.7792 87.9390 88.0311 88.1617 88.2289 88.3790 88.4515 88.5529 88.7009 88.7771 88.8572 88.8776 89.0133 89.0726 89.1535 89.4578 89.6664 89.8167 89.8626 89.9807 90.1886 90.4155 90.5225 90.8058 90.8645 90.9694 91.1410 91.2565 91.3581 91.4324 91.5517 91.6803 91.7167 91.9104 92.0510 92.1892 92.3556 92.4263 92.4884 92.6906 92.8408 92.9822 93.0595 93.1069 93.1593 93.1961 93.4044 93.4893 93.6991 93.7510 94.0225 94.0405 94.0970 94.1178 94.3303 94.5258 94.7267 94.8684 94.9697 95.0505 95.1332 95.2768 95.3825 95.4394 95.5285 95.8513 95.9318 95.9711 96.2928 96.3494 96.5626 96.6383 96.7442 96.8444 96.9668 97.2147 97.3089 97.4728 97.5544 97.6883 97.8104 97.8407 98.0936 98.1381 98.3378 98.5035 98.5351 98.7422 98.8464 98.9085 98.9927 99.0813 99.1440 99.4480 99.5055 99.6793 99.8119 99.9082 100.1131 100.1769 100.3437 100.4142 100.6426 100.8439 101.0294 101.4498 101.5739 101.7251 101.8041 102.0347 102.1594 102.4839 102.5157 102.5417 102.6777 102.8940 103.2228 103.3836 103.5167 103.6926 103.7917 103.9110 104.0347 104.1700 104.3086 104.5457 104.5805 104.7300 104.8676 104.9532 105.0730 105.2162 105.2763 105.4148 105.4809 105.5450 105.6546 105.8918 106.0764 106.1520 106.1639 106.3799 106.5113 106.5861 106.8511 106.9192 107.0285 107.0566 107.3957 107.4322 107.5595 107.6700 107.8515 108.0848 108.2703 108.3581 108.4892 108.7512 108.7679 108.8901 109.0749 109.2024 109.3212 109.4675 109.6247 109.8047 109.9368 110.1300 110.3321 110.4367 110.5876 110.9420 111.0349 111.1276 111.1730 111.3055 111.3875 111.4520 111.5097 111.6455 111.7973 111.9288 112.1805 112.4371 112.8056 113.1235 113.1417 113.2752 113.4558 113.6356 113.7746 114.0014 114.1956 114.3118 114.3682 114.4757 114.5264 114.5556 114.7285 114.9590 114.9742 115.1370 115.2321 115.2942 115.6006 115.6106 115.7789 115.8249 116.0861 116.2317 116.4118 116.4400 116.5756 116.7643 116.8014 116.8713 117.0589 117.1985 117.4547 117.5555 117.6164 117.6502 117.8036 117.8535 117.9180 117.9884 118.0340 118.5293 118.6536 118.7976 118.9063 119.1156 119.3932 119.4851 119.9131 120.1080 120.2485 120.4294 120.7718 121.0512 121.2460 121.3097 121.5581 121.9341 122.0230 122.0806 122.1353 122.2650 122.3399 122.6288 122.8103 123.0333 123.2142 123.3344 124.0082 124.4017 124.6591 124.8471 125.1811 125.2844 125.5750 125.8894 126.0222 126.3672 126.4870 126.5681 126.6507 126.8427 127.5677 127.6875 128.1572 128.3079 128.3310 128.5663 128.6783 128.7152 128.7865 128.9412 128.9890 129.0456 129.2137 129.2313 129.5986 129.7097 129.9782 130.0864 130.2954 130.5229 130.6107 130.6630 130.7274 130.8443 130.9702 131.1286 131.3895 131.6544 131.8092 131.9759 132.1578 132.1981 132.4964 132.6012 132.6953 132.8706 133.0168 133.1379 133.3595 133.5630 133.6919 133.9042 134.0000 134.1299 134.3565 134.3895 134.6886 134.7286 134.8873 135.5060 135.5404 135.8997 135.9696 136.5232 136.7024 136.7947 137.0713 137.4733 137.6955 137.8744 137.9207 138.3427 138.4671 138.5597 138.6787 139.1931 139.2744 139.4036 140.0073 140.1679 140.2512 140.5916 140.6944 140.7534 141.3234 141.5741 141.8779 142.1369 142.1562 142.3931 142.5666 142.6904 142.8109 142.8572 143.2851 143.5247 143.7809 144.0837 144.2114 144.3605 144.5897 144.6146 144.8248 144.9822 145.1966 145.4218 145.5913 145.7308 145.8142 146.0224 146.0548 146.3054 146.3411 146.6637 146.8531 146.9893 147.0337 147.1647 147.3699 147.5772 148.0277 148.1255 148.2273 148.4402 148.5971 148.6209 148.6787 148.7537 148.8647 148.9962 149.0858 149.3481 149.5429 149.6583 149.7538 149.9874 150.1170 150.4678 150.5982 150.6401 150.7250 150.9477 151.0927 151.3059 151.6014 151.7238 152.0215 152.4607 152.6769 153.0573 153.3730 153.5706 154.0194 154.1759 154.5352 154.7886 154.9029 155.2046 155.4707 155.5897 155.9347 156.0645 156.4333 156.5996 156.8032 157.0114 157.5559 157.5745 157.8243 158.0760 158.2466 158.3018 158.6178 158.7246 158.8368 159.0974 159.1270 159.6430 159.8514 159.9302 161.1209 161.3635 162.0293 162.3152 162.5157 163.0773 164.0074 164.3434 164.4662 165.0548 165.2776 166.5923 167.8987 167.9463 168.5451 169.2440 169.6048 170.2485 170.8847 171.5140 171.7147 172.1882 173.5285 173.6388 174.6344 177.7675 178.0777 178.8922 180.0443 180.1905 181.3987 181.6227 183.8706 185.2707 186.1379 186.6393 186.7735 187.4297 188.3738 188.4772 188.8790 191.8244 192.2785 193.7204 196.2556 196.3525 197.2574 197.5992 201.0816 203.8269 207.8698 209.0343 215.8316 621.5516 622.7340 626.6959 632.0536 633.0665 633.3813 634.3788 634.7893 636.9522 637.8209 638.0874 640.1723 641.5963 646.3103 646.3768 647.5708 648.1394 648.5837 651.6428 659.0002 872.7134 873.9082 883.3588 884.1443 892.6962 900.2764 904.9444 1199.0354 1209.1064 1215.2238</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">-0.327887 -0.189716 -0.430367 -0.169953 -0.377720 0.082163 -0.108666 -0.169947 -0.145774 -0.079900 0.243745 -0.253043 -0.302525 -0.302697 0.493500 0.285802 0.116110 0.156164 -0.050993 0.048452 -0.194409 0.105216 -0.175448 -0.105254 -0.142018 -0.204989 -0.120654 -0.114503 -0.109977 -0.162590 0.095264 0.095236 0.078636 0.086665 0.093629 0.117529 0.086545 0.093500 0.117827 0.148521 0.099370 0.098767 0.149464 0.162432 0.129795 0.125678 0.156408 0.129882 0.131926 0.131243 0.130608 0.128896 0.120057</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">8.3279 8.1897 8.4304 7.1700 7.3777 6.9178 7.1087 7.1699 7.1458 7.0799 5.7563 6.2530 6.3025 6.3027 5.5065 5.7142 5.8839 5.8438 6.0510 5.9515 6.1944 5.8948 6.1754 6.1053 6.1420 6.2050 6.1207 6.1145 6.1100 6.1626 0.9047 0.9048 0.9214 0.9133 0.9064 0.8825 0.9135 0.9065 0.8822 0.8515 0.9006 0.9012 0.8505 0.8376 0.8702 0.8743 0.8436 0.8701 0.8681 0.8688 0.8694 0.8711 0.8799</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">-0.3279 -0.1897 -0.4304 -0.1700 -0.3777 0.0822 -0.1087 -0.1699 -0.1458 -0.0799 0.2437 -0.2530 -0.3025 -0.3027 0.4935 0.2858 0.1161 0.1562 -0.0510 0.0485 -0.1944 0.1052 -0.1754 -0.1053 -0.1420 -0.2050 -0.1207 -0.1145 -0.1100 -0.1626 0.0953 0.0952 0.0786 0.0867 0.0936 0.1175 0.0865 0.0935 0.1178 0.1485 0.0994 0.0988 0.1495 0.1624 0.1298 0.1257 0.1564 0.1299 0.1319 0.1312 0.1306 0.1289 0.1201</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1037 2.0102 2.0698 3.1749 3.0560 3.3336 2.9059 2.8691 2.7920 2.8569 3.8792 3.9114 3.9085 3.9077 4.2746 4.0613 3.8743 3.8355 3.7304 3.9020 3.9322 4.0451 3.9033 3.9984 4.0223 3.9523 3.9641 3.9459 3.9590 3.8626 1.0111 1.0110 1.0102 1.0060 1.0092 1.0195 1.0060 1.0090 1.0202 1.0551 0.9944 1.0275 1.0298 1.0239 1.0038 1.0302 0.9941 1.0017 1.0018 0.9988 1.0071 0.9871 0.9865</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1037 2.0102 2.0698 3.1749 3.0560 3.3336 2.9059 2.8691 2.7920 2.8569 3.8792 3.9114 3.9085 3.9077 4.2746 4.0613 3.8743 3.8355 3.7304 3.9020 3.9322 4.0451 3.9033 3.9984 4.0223 3.9523 3.9641 3.9459 3.9590 3.8626 1.0111 1.0110 1.0102 1.0060 1.0092 1.0195 1.0060 1.0090 1.0202 1.0551 0.9944 1.0275 1.0298 1.0239 1.0038 1.0302 0.9941 1.0017 1.0018 0.9988 1.0071 0.9871 0.9865</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="57">0.8732 1.1750 0.9186 0.9451 1.8701 1.1830 1.0523 0.9524 1.4661 1.4621 1.0662 1.2770 0.8904 1.8275 1.1634 1.5599 1.4769 0.1170 0.1052 0.9517 0.9669 0.9671 0.9893 0.9897 0.9882 0.9808 0.9879 0.9881 0.9808 0.9877 0.9881 1.3948 0.9371 1.4167 0.9937 0.9503 1.3907 1.3593 0.9681 1.0230 1.4482 0.9458 1.4148 0.9458 0.9842 1.4878 0.9537 1.4491 0.9624 1.4111 0.9760 1.4391 0.9735 0.9734 0.9748 0.9726 0.9702</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">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 9 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">-0.025088899</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996418837655</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.47620 33.79549 0.31929 14.13345 -12.21347 1.91998 0.02803 -1.38650 -1.35847</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.37355</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.03307</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
