<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.531374"
                        y3="-1.594858"
                        z3="-0.153433"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.360486"
                        y3="-0.2215"
                        z3="-0.595738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.462944"
                        y3="0.791536"
                        z3="0.547366"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.305153"
                        y3="-2.111127"
                        z3="0.433432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.986477"
                        y3="-2.459448"
                        z3="-1.229212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.499565"
                        y3="-3.505877"
                        z3="1.005993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.25238"
                        y3="-3.872797"
                        z3="-0.731806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.014735"
                        y3="-4.459287"
                        z3="-0.063705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.767093"
                        y3="2.111648"
                        z3="0.181704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.916623"
                        y3="1.027267"
                        z3="0.935295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.274161"
                        y3="1.964742"
                        z3="0.083219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.027169"
                        y3="1.244955"
                        z3="-0.111201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.527632"
                        y3="1.521168"
                        z3="-0.071952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39286"
                        y3="1.974953"
                        z3="-1.134503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.490363"
                        y3="1.749151"
                        z3="1.230523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.765908"
                        y3="1.759148"
                        z3="-1.211376"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85494"
                        y3="1.531741"
                        z3="1.15404"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.298348"
                        y3="-0.142619"
                        z3="0.484636"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.585707"
                        y3="1.270499"
                        z3="-1.533005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.763283"
                        y3="2.305775"
                        z3="0.716073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.405333"
                        y3="-0.103674"
                        z3="-1.133545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.143166"
                        y3="0.01101"
                        z3="-1.325647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.945479"
                        y3="0.387297"
                        z3="1.423967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.491161"
                        y3="-2.136244"
                        z3="-0.315326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.969094"
                        y3="-1.436756"
                        z3="1.224098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.904102"
                        y3="-2.039456"
                        z3="-1.650089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.252438"
                        y3="-2.500017"
                        z3="-2.055639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.210377"
                        y3="-3.459131"
                        z3="1.836723"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.55171"
                        y3="-3.859782"
                        z3="1.419239"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.572795"
                        y3="-4.495212"
                        z3="-1.570878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.081842"
                        y3="-3.851014"
                        z3="-0.017843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.232626"
                        y3="-5.441543"
                        z3="0.3636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.233802"
                        y3="-4.612383"
                        z3="-0.817367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.170893"
                        y3="2.4918"
                        z3="-0.761826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.011204"
                        y3="2.857377"
                        z3="0.944073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.422535"
                        y3="0.085714"
                        z3="1.153376"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.997086"
                        y3="1.656752"
                        z3="1.823621"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.467615"
                        y3="1.520104"
                        z3="0.130204"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.165251"
                        y3="2.146099"
                        z3="-2.04835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.00867"
                        y3="1.745317"
                        z3="2.202468"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.228727"
                        y3="1.770782"
                        z3="-2.189288"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.402222"
                        y3="1.362008"
                        z3="2.07389"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.367406"
                        y3="-0.367255"
                        z3="0.463029"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.784564"
                        y3="-0.923799"
                        z3="-0.079812"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.971767"
                        y3="-0.216135"
                        z3="1.523257"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.126274"
                        y3="0.512624"
                        z3="-2.170627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.657818"
                        y3="1.066633"
                        z3="-1.511123"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.451276"
                        y3="2.241437"
                        z3="-2.014068"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.840269"
                        y3="2.122746"
                        z3="0.702776"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.447034"
                        y3="2.305357"
                        z3="1.760557"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.592423"
                        y3="3.308386"
                        z3="0.318447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
               </bondArray>
               <formula concise="C19H31N">
                  <atomArray count="19 31 1" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.20999999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.5314,-1.5949,-.1534;2.3605,-.2215,-.5957;2.4629,.7915,.5474;1.3052,-2.1111,.4334;2.9865,-2.4594,-1.2292;1.4996,-3.5059,1.006;3.2524,-3.8728,-.7318;2.0147,-4.4593,-.0637;1.7671,2.1116,.1817;3.9166,1.0273,.9353;.2742,1.9647,.0832;-4.0272,1.245,-.1112;-2.5276,1.5212,-.072;-.3929,1.975,-1.1345;-.4904,1.7492,1.2305;-1.7659,1.7591,-1.2114;-1.8549,1.5317,1.154;-4.2983,-.1426,.4846;-4.5857,1.2705,-1.533;-4.7633,2.3058,.7161;1.4053,-.1037,-1.1335;3.1432,.011,-1.3256;1.9455,.3873,1.424;.4912,-2.1362,-.3153;.9691,-1.4368,1.2241;3.9041,-2.0395,-1.6501;2.2524,-2.5,-2.0556;2.2104,-3.4591,1.8367;.5517,-3.8598,1.4192;3.5728,-4.4952,-1.5709;4.0818,-3.851,-.0178;2.2326,-5.4415,.3636;1.2338,-4.6124,-.8174;2.1709,2.4918,-.7618;2.0112,2.8574,.9441;4.4225,.0857,1.1534;3.9971,1.6568,1.8236;4.4676,1.5201,.1302;.1653,2.1461,-2.0484;-.0087,1.7453,2.2025;-2.2287,1.7708,-2.1893;-2.4022,1.362,2.0739;-5.3674,-.3673,.463;-3.7846,-.9238,-.0798;-3.9718,-.2161,1.5233;-4.1263,.5126,-2.1706;-5.6578,1.0666,-1.5111;-4.4513,2.2414,-2.0141;-5.8403,2.1227,.7028;-4.447,2.3054,1.7606;-4.5924,3.3084,.3184;</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">1321</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">152</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1054</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1599.2136176564 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">5.457e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.391 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">0.194 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.591 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.53137402"
                                 y3="-1.5948576"
                                 z3="-0.15343338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.36048617"
                                 y3="-0.2214996"
                                 z3="-0.59573801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.46294447"
                                 y3="0.79153604"
                                 z3="0.5473661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.30515275"
                                 y3="-2.11112664"
                                 z3="0.43343223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.98647719"
                                 y3="-2.45944778"
                                 z3="-1.22921238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.499565"
                                 y3="-3.50587705"
                                 z3="1.00599348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.25237959"
                                 y3="-3.87279714"
                                 z3="-0.73180649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.01473462"
                                 y3="-4.45928652"
                                 z3="-0.06370532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.76709285"
                                 y3="2.11164755"
                                 z3="0.18170411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.91662325"
                                 y3="1.02726715"
                                 z3="0.93529472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.27416089"
                                 y3="1.96474246"
                                 z3="0.08321878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.02716884"
                                 y3="1.24495467"
                                 z3="-0.11120057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.52763224"
                                 y3="1.5211675"
                                 z3="-0.07195177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.39285981"
                                 y3="1.9749533"
                                 z3="-1.13450294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.49036329"
                                 y3="1.74915134"
                                 z3="1.23052276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.76590801"
                                 y3="1.75914794"
                                 z3="-1.21137602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.8549403"
                                 y3="1.53174098"
                                 z3="1.15404009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.29834757"
                                 y3="-0.1426187"
                                 z3="0.48463589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.58570679"
                                 y3="1.2704995"
                                 z3="-1.53300463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.76328317"
                                 y3="2.30577534"
                                 z3="0.71607282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.40533307"
                                 y3="-0.10367423"
                                 z3="-1.13354525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.14316571"
                                 y3="0.0110096"
                                 z3="-1.3256466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.94547921"
                                 y3="0.38729696"
                                 z3="1.42396727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.49116143"
                                 y3="-2.13624419"
                                 z3="-0.31532578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.96909431"
                                 y3="-1.4367559"
                                 z3="1.22409843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.90410205"
                                 y3="-2.0394562"
                                 z3="-1.65008907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2524376"
                                 y3="-2.50001727"
                                 z3="-2.05563896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.21037676"
                                 y3="-3.45913063"
                                 z3="1.83672343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.55170969"
                                 y3="-3.85978182"
                                 z3="1.41923907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.57279531"
                                 y3="-4.49521169"
                                 z3="-1.57087776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.08184235"
                                 y3="-3.85101381"
                                 z3="-0.01784291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.23262604"
                                 y3="-5.44154286"
                                 z3="0.36359986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.23380164"
                                 y3="-4.61238333"
                                 z3="-0.8173673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.17089325"
                                 y3="2.49180032"
                                 z3="-0.76182588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.01120362"
                                 y3="2.85737721"
                                 z3="0.94407299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.42253478"
                                 y3="0.08571439"
                                 z3="1.15337558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.99708583"
                                 y3="1.65675245"
                                 z3="1.82362122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.46761533"
                                 y3="1.52010427"
                                 z3="0.13020417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.16525093"
                                 y3="2.14609875"
                                 z3="-2.04834967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.00866996"
                                 y3="1.7453172"
                                 z3="2.20246769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.22872655"
                                 y3="1.77078174"
                                 z3="-2.18928849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.40222191"
                                 y3="1.36200761"
                                 z3="2.07389025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.36740644"
                                 y3="-0.36725455"
                                 z3="0.46302937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.78456408"
                                 y3="-0.92379905"
                                 z3="-0.07981223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.97176692"
                                 y3="-0.21613507"
                                 z3="1.52325708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.12627357"
                                 y3="0.5126244"
                                 z3="-2.17062663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.65781799"
                                 y3="1.06663281"
                                 z3="-1.51112263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.45127622"
                                 y3="2.24143727"
                                 z3="-2.01406847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.84026942"
                                 y3="2.12274628"
                                 z3="0.70277598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.44703397"
                                 y3="2.30535745"
                                 z3="1.76055739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.59242255"
                                 y3="3.30838631"
                                 z3="0.3184465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H31N">
                           <atomArray count="19 31 1" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.20999999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.5314,-1.5949,-.1534;2.3605,-.2215,-.5957;2.4629,.7915,.5474;1.3052,-2.1111,.4334;2.9865,-2.4594,-1.2292;1.4996,-3.5059,1.006;3.2524,-3.8728,-.7318;2.0147,-4.4593,-.0637;1.7671,2.1116,.1817;3.9166,1.0273,.9353;.2742,1.9647,.0832;-4.0272,1.245,-.1112;-2.5276,1.5212,-.072;-.3929,1.975,-1.1345;-.4904,1.7492,1.2305;-1.7659,1.7591,-1.2114;-1.8549,1.5317,1.154;-4.2983,-.1426,.4846;-4.5857,1.2705,-1.533;-4.7633,2.3058,.7161;1.4053,-.1037,-1.1335;3.1432,.011,-1.3256;1.9455,.3873,1.424;.4912,-2.1362,-.3153;.9691,-1.4368,1.2241;3.9041,-2.0395,-1.6501;2.2524,-2.5,-2.0556;2.2104,-3.4591,1.8367;.5517,-3.8598,1.4192;3.5728,-4.4952,-1.5709;4.0818,-3.851,-.0178;2.2326,-5.4415,.3636;1.2338,-4.6124,-.8174;2.1709,2.4918,-.7618;2.0112,2.8574,.9441;4.4225,.0857,1.1534;3.9971,1.6568,1.8236;4.4676,1.5201,.1302;.1653,2.1461,-2.0483;-.0087,1.7453,2.2025;-2.2287,1.7708,-2.1893;-2.4022,1.362,2.0739;-5.3674,-.3673,.463;-3.7846,-.9238,-.0798;-3.9718,-.2161,1.5233;-4.1263,.5126,-2.1706;-5.6578,1.0666,-1.5111;-4.4513,2.2414,-2.0141;-5.8403,2.1227,.7028;-4.447,2.3054,1.7606;-4.5924,3.3084,.3184;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.531374"
                        y3="-1.594858"
                        z3="-0.153433"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.360486"
                        y3="-0.2215"
                        z3="-0.595738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.462944"
                        y3="0.791536"
                        z3="0.547366"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.305153"
                        y3="-2.111127"
                        z3="0.433432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.986477"
                        y3="-2.459448"
                        z3="-1.229212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.499565"
                        y3="-3.505877"
                        z3="1.005993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.25238"
                        y3="-3.872797"
                        z3="-0.731806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.014735"
                        y3="-4.459287"
                        z3="-0.063705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.767093"
                        y3="2.111648"
                        z3="0.181704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.916623"
                        y3="1.027267"
                        z3="0.935295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.274161"
                        y3="1.964742"
                        z3="0.083219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.027169"
                        y3="1.244955"
                        z3="-0.111201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.527632"
                        y3="1.521168"
                        z3="-0.071952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39286"
                        y3="1.974953"
                        z3="-1.134503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.490363"
                        y3="1.749151"
                        z3="1.230523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.765908"
                        y3="1.759148"
                        z3="-1.211376"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85494"
                        y3="1.531741"
                        z3="1.15404"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.298348"
                        y3="-0.142619"
                        z3="0.484636"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.585707"
                        y3="1.270499"
                        z3="-1.533005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.763283"
                        y3="2.305775"
                        z3="0.716073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.405333"
                        y3="-0.103674"
                        z3="-1.133545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.143166"
                        y3="0.01101"
                        z3="-1.325647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.945479"
                        y3="0.387297"
                        z3="1.423967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.491161"
                        y3="-2.136244"
                        z3="-0.315326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.969094"
                        y3="-1.436756"
                        z3="1.224098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.904102"
                        y3="-2.039456"
                        z3="-1.650089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.252438"
                        y3="-2.500017"
                        z3="-2.055639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.210377"
                        y3="-3.459131"
                        z3="1.836723"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.55171"
                        y3="-3.859782"
                        z3="1.419239"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.572795"
                        y3="-4.495212"
                        z3="-1.570878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.081842"
                        y3="-3.851014"
                        z3="-0.017843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.232626"
                        y3="-5.441543"
                        z3="0.3636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.233802"
                        y3="-4.612383"
                        z3="-0.817367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.170893"
                        y3="2.4918"
                        z3="-0.761826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.011204"
                        y3="2.857377"
                        z3="0.944073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.422535"
                        y3="0.085714"
                        z3="1.153376"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.997086"
                        y3="1.656752"
                        z3="1.823621"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.467615"
                        y3="1.520104"
                        z3="0.130204"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.165251"
                        y3="2.146099"
                        z3="-2.04835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.00867"
                        y3="1.745317"
                        z3="2.202468"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.228727"
                        y3="1.770782"
                        z3="-2.189288"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.402222"
                        y3="1.362008"
                        z3="2.07389"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.367406"
                        y3="-0.367255"
                        z3="0.463029"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.784564"
                        y3="-0.923799"
                        z3="-0.079812"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.971767"
                        y3="-0.216135"
                        z3="1.523257"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.126274"
                        y3="0.512624"
                        z3="-2.170627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.657818"
                        y3="1.066633"
                        z3="-1.511123"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.451276"
                        y3="2.241437"
                        z3="-2.014068"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.840269"
                        y3="2.122746"
                        z3="0.702776"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.447034"
                        y3="2.305357"
                        z3="1.760557"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.592423"
                        y3="3.308386"
                        z3="0.318447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
               </bondArray>
               <formula concise="C19H31N">
                  <atomArray count="19 31 1" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.20999999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.5314,-1.5949,-.1534;2.3605,-.2215,-.5957;2.4629,.7915,.5474;1.3052,-2.1111,.4334;2.9865,-2.4594,-1.2292;1.4996,-3.5059,1.006;3.2524,-3.8728,-.7318;2.0147,-4.4593,-.0637;1.7671,2.1116,.1817;3.9166,1.0273,.9353;.2742,1.9647,.0832;-4.0272,1.245,-.1112;-2.5276,1.5212,-.072;-.3929,1.975,-1.1345;-.4904,1.7492,1.2305;-1.7659,1.7591,-1.2114;-1.8549,1.5317,1.154;-4.2983,-.1426,.4846;-4.5857,1.2705,-1.533;-4.7633,2.3058,.7161;1.4053,-.1037,-1.1335;3.1432,.011,-1.3256;1.9455,.3873,1.424;.4912,-2.1362,-.3153;.9691,-1.4368,1.2241;3.9041,-2.0395,-1.6501;2.2524,-2.5,-2.0556;2.2104,-3.4591,1.8367;.5517,-3.8598,1.4192;3.5728,-4.4952,-1.5709;4.0818,-3.851,-.0178;2.2326,-5.4415,.3636;1.2338,-4.6124,-.8174;2.1709,2.4918,-.7618;2.0112,2.8574,.9441;4.4225,.0857,1.1534;3.9971,1.6568,1.8236;4.4676,1.5201,.1302;.1653,2.1461,-2.0484;-.0087,1.7453,2.2025;-2.2287,1.7708,-2.1893;-2.4022,1.362,2.0739;-5.3674,-.3673,.463;-3.7846,-.9238,-.0798;-3.9718,-.2161,1.5233;-4.1263,.5126,-2.1706;-5.6578,1.0666,-1.5111;-4.4513,2.2414,-2.0141;-5.8403,2.1227,.7028;-4.447,2.3054,1.7606;-4.5924,3.3084,.3184;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2953</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2159.3882</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1255.5403</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-797.54663423</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1599.21361766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2396.76025188</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4253.85841451</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1857.09816263</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.01159366</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1591.03369535</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">793.48706113</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00511612</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">75.999920159593</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">75.999920159593</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">151.999840319186</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-82.781322427281</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1054">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053</array>
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                            dictRef="cc:energy"
                            size="1054"
                            units="nonsi:electronvolt">-391.9508 -279.9377 -279.8220 -279.7863 -279.7576 -279.7001 -279.6826 -279.4715 -279.4589 -279.4551 -279.4436 -279.4358 -279.3317 -279.1408 -279.1314 -279.1234 -279.0213 -279.0190 -278.9867 -278.9331 -28.3491 -26.7262 -25.5946 -25.0232 -24.3884 -23.4016 -23.3226 -23.2466 -21.5873 -21.5706 -21.4481 -21.3420 -19.8398 -19.6137 -19.2792 -19.0417 -17.9760 -17.7299 -17.7068 -16.3549 -16.1054 -15.4519 -15.2457 -14.9611 -14.8206 -14.7596 -14.6183 -14.5587 -14.1990 -14.0482 -13.8781 -13.8159 -13.7553 -13.3889 -13.2645 -13.0475 -12.8029 -12.7081 -12.5146 -12.3519 -12.2390 -12.0336 -11.8328 -11.7119 -11.5662 -11.4673 -11.2838 -11.2120 -11.0540 -10.8823 -10.8387 -10.6590 -10.4903 -9.1710 -8.6704 -8.1903 1.8202 1.9074 3.0655 3.3847 3.6388 3.7254 3.8711 4.1496 4.3282 4.4471 4.5615 4.6503 4.6718 4.7994 4.9898 5.0622 5.1861 5.2033 5.2656 5.4289 5.5329 5.7096 5.8127 5.8525 5.9762 6.0236 6.1111 6.2518 6.4056 6.5620 6.6270 6.6486 6.7536 6.9030 6.9288 6.9840 7.0143 7.1653 7.1820 7.3804 7.4137 7.7248 7.8146 7.9518 8.0777 8.2513 8.3095 8.4751 8.5241 8.5864 8.7967 8.8623 9.0092 9.1884 9.2401 9.3087 9.5390 9.5629 9.7850 9.8641 10.1377 10.3065 10.3535 10.5248 10.7612 10.8595 10.9127 10.9467 11.0926 11.2053 11.5025 11.7753 11.7803 11.8473 12.0554 12.1256 12.2591 12.3537 12.3760 12.5316 12.6859 12.6980 12.8428 12.8624 13.0407 13.1746 13.2938 13.3356 13.4187 13.5874 13.7647 13.8001 13.8690 14.0107 14.0822 14.1212 14.1430 14.1780 14.3123 14.3704 14.4219 14.5296 14.5876 14.6754 14.7628 14.8316 14.9349 14.9675 14.9924 15.0570 15.1364 15.2327 15.3308 15.4020 15.4836 15.5582 15.5956 15.7882 15.8463 15.9832 16.0477 16.1990 16.2441 16.4110 16.5142 16.7714 16.8752 16.9602 17.0685 17.2787 17.4552 17.5572 17.6981 17.8550 18.1430 18.2213 18.3196 18.5552 18.7665 18.7763 19.0329 19.2730 19.3009 19.4741 19.6308 19.8356 20.3005 20.3899 20.4746 20.5267 20.8975 21.1864 21.3466 21.4382 21.6185 21.7091 21.9694 22.0429 22.1608 22.4121 22.4502 22.6242 22.8123 23.0144 23.2570 23.2789 23.5089 23.6421 23.8230 23.9577 24.0115 24.1064 24.3675 24.5474 24.7986 24.8508 25.0370 25.0839 25.2475 25.3816 25.4433 25.6411 25.7282 25.8464 26.0661 26.2485 26.6031 26.7208 26.8408 26.9940 27.3253 27.4016 27.5972 27.7203 27.7855 27.9149 28.0288 28.0745 28.3514 28.4891 28.6862 28.7202 28.8345 29.1647 29.1958 29.2554 29.5386 29.7405 29.8186 29.9878 30.2020 30.3462 30.3644 30.6563 30.7563 30.8799 30.9849 31.1465 31.2623 31.3993 31.5536 31.6131 31.7207 31.7765 31.9287 32.1012 32.1778 32.3450 32.4692 32.6652 32.8973 33.1104 33.1547 33.3001 33.4158 33.5882 33.8319 33.8450 33.9251 34.1014 34.1694 34.3893 34.5651 34.6929 34.9369 35.1428 35.2327 35.3354 35.4148 35.5299 35.5916 35.7274 35.8900 35.9547 35.9908 36.0870 36.2120 36.3771 36.7194 36.8418 37.0717 37.2656 37.3177 37.5236 37.6746 37.7398 37.9756 38.1051 38.2342 38.3381 38.5800 38.5970 38.6947 38.8274 38.8511 39.0942 39.2528 39.5931 39.7578 39.9801 40.0752 40.1316 40.2796 40.4421 40.5130 40.7040 40.7776 40.8682 41.0616 41.1982 41.2667 41.4068 41.5812 41.7404 41.7803 42.0063 42.0606 42.1390 42.3811 42.4828 42.6215 42.7650 42.9839 43.1717 43.2471 43.3367 43.3712 43.5123 43.6354 43.7897 43.9946 44.0125 44.1801 44.3120 44.3879 44.4281 44.5869 44.6322 44.8495 44.8766 45.0068 45.1243 45.2912 45.4677 45.6468 45.8508 45.9316 46.0369 46.4016 46.4585 46.5901 46.6886 46.9059 47.0390 47.2083 47.3790 47.4173 47.6163 47.7596 47.8349 48.0878 48.2169 48.4147 48.7646 48.8817 49.0137 49.0790 49.2033 49.3365 49.6058 49.8977 49.9061 50.2926 50.5391 50.6681 50.7739 50.9597 51.1428 51.2908 51.4893 52.0500 52.0908 52.6642 52.9847 53.0953 53.2920 53.4684 54.0315 54.3070 54.3955 55.0214 55.1691 55.3306 55.9892 56.0465 56.2369 56.4377 57.0099 57.1093 57.7629 58.2771 58.6662 59.1043 59.2203 59.4420 59.7580 60.0024 60.2556 60.4592 60.5705 60.6379 60.9354 61.0286 61.5166 61.7124 61.7952 62.1198 62.4286 62.6892 62.7348 63.1241 63.2085 63.4971 63.5771 63.8142 64.2805 64.7740 64.9837 65.3067 65.6348 66.2998 66.7135 66.9414 67.0971 67.5578 67.8015 68.7296 68.9121 69.1067 69.2436 69.5633 69.9955 70.0368 70.2756 70.5521 70.6221 70.7844 71.1310 71.1816 71.4548 71.5916 71.8071 71.9821 72.3007 72.5800 72.9205 72.9821 73.3000 73.5591 73.7278 73.8654 74.1616 74.2984 74.5095 74.8854 75.2008 75.2902 75.4998 75.6675 75.8155 76.3204 76.4026 76.4412 76.7657 76.9528 77.2789 77.3264 77.5124 77.5943 77.7219 77.9221 78.0826 78.2544 78.3463 78.6111 78.6830 78.9583 79.1044 79.2905 79.4466 79.5562 79.6673 79.8192 79.8480 80.1179 80.2141 80.4744 80.5018 80.9132 80.9721 81.0507 81.1447 81.3680 81.6297 81.6911 81.7809 81.8579 82.3651 82.4201 82.5602 82.7137 82.8756 83.0031 83.0250 83.2388 83.4205 83.4800 83.6418 83.7116 84.0178 84.2705 84.3190 84.5599 84.7260 84.8176 84.8845 85.0352 85.2884 85.4142 85.7055 85.8721 85.9131 86.2002 86.3146 86.4339 86.4621 86.5674 86.6585 86.7795 87.0209 87.0686 87.2770 87.3307 87.4366 87.5280 87.6819 87.7360 87.9483 88.1440 88.2669 88.4838 88.6635 88.7839 88.8770 89.0317 89.0989 89.1418 89.3413 89.4661 89.5713 89.7261 89.8962 89.9792 90.2169 90.2771 90.4890 90.5387 90.6038 90.7289 90.7840 90.9981 91.1976 91.3867 91.4341 91.6763 91.8625 91.9475 91.9540 92.2300 92.3490 92.6267 92.7555 92.9064 93.0066 93.1633 93.3070 93.4868 93.5543 93.5845 93.7623 93.7705 94.0387 94.2854 94.3437 94.4506 94.6612 94.8939 94.9918 95.0129 95.1457 95.2655 95.3193 95.4295 95.5331 95.6955 95.7648 96.0821 96.2545 96.3817 96.5383 96.6372 96.8173 96.9158 97.1808 97.2438 97.4184 97.6138 97.8765 98.0245 98.2727 98.4348 98.4976 98.6297 98.9489 99.0579 99.3046 99.4976 99.5828 99.6582 99.7803 99.9738 100.1109 100.1395 100.2953 100.7210 100.7548 100.9164 101.0814 101.3067 101.4998 101.6948 101.7609 101.8102 101.9479 102.1429 102.1980 102.3622 102.5344 102.6460 103.0145 103.0615 103.2077 103.3645 103.4644 103.5686 103.7290 103.8031 103.9545 104.0385 104.2226 104.3602 104.6162 104.8407 105.0038 105.0405 105.2471 105.3004 105.5414 105.6758 105.8946 105.9915 106.2289 106.3597 106.5467 106.6318 106.6651 106.8576 107.0555 107.1587 107.5065 107.6659 107.7676 108.0391 108.0988 108.3517 108.5121 108.5730 108.7050 108.8282 109.2282 109.3841 109.4031 109.5459 109.8423 109.9066 110.0870 110.3562 110.4106 110.6634 110.6807 110.7608 110.8843 110.9392 111.1645 111.3105 111.3867 111.6218 111.6948 112.0212 112.2276 112.2645 112.4414 112.5873 112.6949 112.7401 112.8724 113.0406 113.3081 113.5432 113.7109 113.8850 114.0541 114.3283 114.3754 114.5841 114.7508 114.9177 114.9638 115.1199 115.3725 115.5733 115.6781 115.7211 115.9394 115.9599 116.1381 116.2180 116.2690 116.4139 116.4728 116.5496 116.7585 116.8183 117.0539 117.1295 117.2014 117.3398 117.4055 117.4847 117.6066 117.6174 117.6575 117.8489 118.0714 118.1735 118.3123 118.5292 118.6421 118.7739 118.7891 119.0898 119.1480 119.4360 119.4563 119.6571 119.7137 119.8692 119.9923 120.2825 120.4802 120.6138 120.8002 120.9174 121.0973 121.1964 121.3033 121.5475 121.6011 121.8110 122.0702 122.1772 122.2540 122.4098 122.6865 122.7075 122.8486 123.1326 123.2678 123.3370 123.7407 123.8528 124.0652 124.3435 124.3739 124.8838 124.9405 125.0326 125.1730 125.3767 125.6324 125.8847 125.9973 126.6850 126.7251 127.0018 127.3124 127.3909 127.7497 127.8469 128.2190 128.4959 128.7127 128.9644 129.1935 129.2703 129.3380 129.5042 129.5491 129.7916 129.8194 130.0307 130.3259 130.4583 130.6493 131.0006 131.1910 131.3239 131.6606 131.7363 131.9441 132.2254 132.3075 132.4208 132.5480 132.5756 133.0203 133.1533 133.5128 133.5758 133.6892 133.7627 133.8425 134.0049 134.0904 134.2712 134.5102 134.5819 134.8093 135.1540 135.2530 135.3713 135.8592 136.0326 136.2820 136.4946 136.8715 137.1306 137.1778 137.5272 137.8404 138.0240 138.2938 138.3270 138.4062 138.7592 138.9528 139.3322 139.4353 139.5586 139.8442 140.2177 140.4976 140.8121 141.2557 141.3652 141.4122 141.7353 141.8845 141.9079 142.5012 142.5358 142.8208 142.9789 143.2437 143.5985 144.3375 144.8055 145.0658 145.2231 145.3761 145.6186 145.7389 145.9133 146.0812 146.1137 146.5352 146.8381 147.0148 147.4252 147.7441 148.1301 148.1950 148.4488 148.6764 148.7941 149.1012 149.2254 149.5117 149.5571 149.7244 149.7624 150.1420 150.2545 150.4147 150.6511 150.8717 151.0479 151.3150 151.4586 151.9079 151.9369 152.0011 152.2677 152.4684 152.6239 152.8144 152.8534 153.0084 153.4001 153.6033 153.8448 154.0624 154.1958 154.3083 154.5966 154.7027 155.1443 155.2359 155.4302 155.7166 155.7831 155.9759 156.4257 156.8081 156.9965 157.3942 157.7387 157.9883 158.0828 158.2607 158.4203 158.4696 158.6473 159.0337 159.2185 159.3942 159.4417 159.5473 160.1265 160.3134 160.3700 160.5796 160.8007 160.9484 161.3339 161.7001 162.0008 162.8712 163.3360 163.6227 165.1772 165.2873 165.8746 167.5906 168.9463 173.5069 174.0091 181.3219 621.7207 627.6203 633.2708 634.4168 636.6270 637.6413 639.0235 640.6132 641.0706 641.3838 642.1747 643.1142 643.5736 644.1824 646.1301 648.4925 648.7986 651.8658 658.8746 900.2625</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.197369 -0.153069 0.067082 -0.097706 -0.101866 -0.144499 -0.135018 -0.105032 -0.120543 -0.304968 0.074109 0.333187 -0.115988 -0.223636 -0.291635 -0.145606 -0.162335 -0.328873 -0.357783 -0.326759 0.098730 0.094066 0.044660 0.071947 0.086036 0.080234 0.071621 0.059088 0.073100 0.073631 0.058021 0.072448 0.066210 0.090133 0.098374 0.082087 0.091899 0.080918 0.138247 0.138291 0.142637 0.139559 0.095710 0.101749 0.096210 0.100677 0.099449 0.099926 0.095592 0.095551 0.101506</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">7.1974 6.1531 5.9329 6.0977 6.1019 6.1445 6.1350 6.1050 6.1205 6.3050 5.9259 5.6668 6.1160 6.2236 6.2916 6.1456 6.1623 6.3289 6.3578 6.3268 0.9013 0.9059 0.9553 0.9281 0.9140 0.9198 0.9284 0.9409 0.9269 0.9264 0.9420 0.9276 0.9338 0.9099 0.9016 0.9179 0.9081 0.9191 0.8618 0.8617 0.8574 0.8604 0.9043 0.8983 0.9038 0.8993 0.9006 0.9001 0.9044 0.9044 0.8985</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.1974 -0.1531 0.0671 -0.0977 -0.1019 -0.1445 -0.1350 -0.1050 -0.1205 -0.3050 0.0741 0.3332 -0.1160 -0.2236 -0.2916 -0.1456 -0.1623 -0.3289 -0.3578 -0.3268 0.0987 0.0941 0.0447 0.0719 0.0860 0.0802 0.0716 0.0591 0.0731 0.0736 0.0580 0.0724 0.0662 0.0901 0.0984 0.0821 0.0919 0.0809 0.1382 0.1383 0.1426 0.1396 0.0957 0.1017 0.0962 0.1007 0.0994 0.0999 0.0956 0.0956 0.1015</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.8701 3.9106 3.7335 3.9248 3.9338 3.9321 3.9157 3.8433 3.8395 3.9162 3.5404 3.6283 3.7468 3.9727 4.0092 3.8905 3.9655 3.9178 3.9277 3.9165 1.0078 1.0040 1.0305 1.0139 1.0033 1.0062 1.0068 1.0209 1.0145 1.0143 1.0220 1.0140 1.0157 1.0098 1.0046 1.0281 1.0044 1.0036 1.0063 1.0051 0.9984 1.0023 1.0037 1.0042 1.0044 1.0011 1.0070 1.0010 1.0037 1.0046 1.0038</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.8701 3.9106 3.7335 3.9248 3.9338 3.9321 3.9157 3.8433 3.8395 3.9162 3.5404 3.6283 3.7468 3.9727 4.0092 3.8905 3.9655 3.9178 3.9277 3.9165 1.0078 1.0040 1.0305 1.0139 1.0033 1.0062 1.0068 1.0209 1.0145 1.0143 1.0220 1.0140 1.0157 1.0098 1.0046 1.0281 1.0044 1.0036 1.0063 1.0051 0.9984 1.0023 1.0037 1.0042 1.0044 1.0011 1.0070 1.0010 1.0037 1.0046 1.0038</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">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="52">0.9468 0.9493 0.9540 0.9101 1.0190 0.9930 0.9062 0.9228 1.0327 0.9544 0.9918 0.9905 0.9511 0.9939 0.9927 0.9320 1.0113 1.0095 0.9343 1.0095 1.0091 1.0089 1.0090 0.8897 1.0047 1.0067 0.9943 1.0017 0.9936 1.3481 1.3271 0.9262 0.9138 0.9029 0.9151 1.3560 1.3458 1.4709 1.0057 1.5245 1.0080 0.9704 0.9762 0.9910 0.9908 0.9889 0.9979 0.9960 0.9977 0.9910 0.9890 0.9909</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 1 0 3 0 4 1 2 1 20 1 21 2 8 2 9 2 22 3 5 3 23 3 24 4 6 4 25 4 26 5 7 5 27 5 28 6 7 6 29 6 30 7 31 7 32 8 10 8 33 8 34 9 35 9 36 9 37 10 13 10 14 11 12 11 17 11 18 11 19 12 15 12 16 13 15 13 38 14 16 14 39 15 40 16 41 17 42 17 43 17 44 18 45 18 46 18 47 19 48 19 49 19 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023947323</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-797.570581548984</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.46625 1.15284 -0.31341 -7.32474 7.18809 -0.13665 -0.13465 -0.05144 -0.18609</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.38927</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.98945</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
