<?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">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">8s4p1d 8s4p1d 10s7p1d 4s</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">4s2p1d 4s2p1d 4s3p1d 2s</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="71">C N C C N C C C P C C C C C C C C C C C C C C N C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="71">1 2 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="5.42304"
                        y3="-0.747306"
                        z3="-1.123911"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.744767"
                        y3="0.533904"
                        z3="-1.045167"/>
                  <atom elementType="C"
                        id="a3"
                        x3="5.206136"
                        y3="1.547244"
                        z3="-1.974408"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.812163"
                        y3="0.800718"
                        z3="-0.111055"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.905221"
                        y3="-0.121599"
                        z3="0.215993"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.446582"
                        y3="-1.108971"
                        z3="-0.701341"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41989"
                        y3="-1.908839"
                        z3="-0.392896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.651703"
                        y3="-1.82002"
                        z3="0.841827"/>
                  <atom elementType="P"
                        id="a9"
                        x3="-1.464581"
                        y3="-0.972615"
                        z3="0.430059"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.852358"
                        y3="-1.417992"
                        z3="2.181117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.202874"
                        y3="-0.914872"
                        z3="2.674086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.239813"
                        y3="0.593471"
                        z3="2.883124"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.587651"
                        y3="1.079557"
                        z3="3.392429"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.664583"
                        y3="-2.299358"
                        z3="-0.832491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.121791"
                        y3="-2.618754"
                        z3="-1.147675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.259005"
                        y3="-3.756388"
                        z3="-2.152897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.711898"
                        y3="-4.08705"
                        z3="-2.460069"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.654964"
                        y3="0.614842"
                        z3="-0.037628"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.536956"
                        y3="1.523938"
                        z3="-0.881072"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.803087"
                        y3="2.782942"
                        z3="-1.327803"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.662596"
                        y3="3.685029"
                        z3="-2.199453"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.378384"
                        y3="-1.033593"
                        z3="1.830544"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.397783"
                        y3="-0.221222"
                        z3="1.539293"/>
                  <atom elementType="N"
                        id="a24"
                        x3="3.800187"
                        y3="2.002953"
                        z3="0.493442"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.025697"
                        y3="2.707937"
                        z3="0.819841"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.568139"
                        y3="2.674759"
                        z3="0.857792"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.501064"
                        y3="-0.590653"
                        z3="-1.054858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.124591"
                        y3="-1.400097"
                        z3="-0.308077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.215844"
                        y3="-1.254905"
                        z3="-2.067414"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.524842"
                        y3="2.393946"
                        z3="-1.991033"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.235898"
                        y3="1.123687"
                        z3="-2.979224"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.20843"
                        y3="1.905774"
                        z3="-1.730889"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.95163"
                        y3="-1.147205"
                        z3="-1.651949"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.14907"
                        y3="-2.6459"
                        z3="-1.138356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.344543"
                        y3="-2.793847"
                        z3="1.224531"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.790855"
                        y3="-0.445766"
                        z3="0.189595"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.792669"
                        y3="-2.508584"
                        z3="2.229048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.053993"
                        y3="-1.037359"
                        z3="2.818434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.42874"
                        y3="-1.4133"
                        z3="3.621024"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.994064"
                        y3="-1.214638"
                        z3="1.981237"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.45323"
                        y3="0.875582"
                        z3="3.589938"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.001569"
                        y3="1.106388"
                        z3="1.944889"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.384612"
                        y3="0.847572"
                        z3="2.684905"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.844475"
                        y3="0.609362"
                        z3="4.342356"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.59004"
                        y3="2.157577"
                        z3="3.54911"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.144283"
                        y3="-3.192623"
                        z3="-0.482968"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.138435"
                        y3="-1.963583"
                        z3="-1.731227"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.623332"
                        y3="-1.727784"
                        z3="-1.532838"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.649715"
                        y3="-2.885523"
                        z3="-0.225996"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.753624"
                        y3="-4.647114"
                        z3="-1.768746"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.7388"
                        y3="-3.487948"
                        z3="-3.0771"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.788751"
                        y3="-4.89745"
                        z3="-3.183811"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.246831"
                        y3="-4.398857"
                        z3="-1.56209"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.237829"
                        y3="-3.226024"
                        z3="-2.874326"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.364961"
                        y3="1.098438"
                        z3="0.899509"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.265052"
                        y3="0.373483"
                        z3="-0.569893"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.434374"
                        y3="1.803563"
                        z3="-0.322866"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.890721"
                        y3="0.980026"
                        z3="-1.763024"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.103072"
                        y3="2.500149"
                        z3="-1.87363"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.469183"
                        y3="3.338054"
                        z3="-0.444987"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.123035"
                        y3="4.582864"
                        z3="-2.49905"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-2.562462"
                        y3="4.003322"
                        z3="-1.672199"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.977985"
                        y3="3.172576"
                        z3="-3.108991"/>
                  <atom elementType="H"
                        id="a64"
                        x3="1.115557"
                        y3="-1.112032"
                        z3="2.878082"/>
                  <atom elementType="H"
                        id="a65"
                        x3="2.945159"
                        y3="0.327334"
                        z3="2.290186"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.9679"
                        y3="3.070072"
                        z3="1.847196"/>
                  <atom elementType="H"
                        id="a67"
                        x3="5.884251"
                        y3="2.044812"
                        z3="0.752513"/>
                  <atom elementType="H"
                        id="a68"
                        x3="5.190684"
                        y3="3.567441"
                        z3="0.167574"/>
                  <atom elementType="H"
                        id="a69"
                        x3="1.716929"
                        y3="2.215452"
                        z3="0.362972"/>
                  <atom elementType="H"
                        id="a70"
                        x3="2.623486"
                        y3="3.715486"
                        z3="0.535762"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.393132"
                        y3="2.659018"
                        z3="1.935099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a58" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a66" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a70" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
               </bondArray>
               <formula concise="C22H45N3P">
                  <atomArray count="22 45 3 1" elementType="C H N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.22926099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H28P.C10H17N3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-11(2)10(12(3)4)13-8-6-5-7-9-13/h13H,4-12H2,1-3H3;5-9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,12,16,20,11,15,19,10,14,18,9;1,3,25,26,8,7,22,6,23,4,2,24,5/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:13.4;5.3,6.3,7.3,8.3,9.3,10.3/rA:71CNCC3NC3C3C3P4CCCCCCCCCCCCC3C3NCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;;s9;s10;s11;s12;s9;s14;s15;s16;s9;s18;s19;s20;s8;s5s22;s4;s24;s24;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.024500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.123457</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.420000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</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">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">1771</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-ON(X) (HFX calculated with O(N))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1771</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">C22H45N3P_hess_orca</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">1</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">483</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2793.9798767408 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">5.000e-05</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-06</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">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">250</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">1.000e-10 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-11 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-06 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-03 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06</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">1.315e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.040 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">0.022 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.064 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="5.42303962"
                                 y3="-0.74730637"
                                 z3="-1.123911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.74476729"
                                 y3="0.53390361"
                                 z3="-1.04516676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="5.20613557"
                                 y3="1.54724447"
                                 z3="-1.97440802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.8121635"
                                 y3="0.80071819"
                                 z3="-0.11105522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.90522131"
                                 y3="-0.12159892"
                                 z3="0.2159926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.44658216"
                                 y3="-1.10897096"
                                 z3="-0.70134081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.41989021"
                                 y3="-1.9088393"
                                 z3="-0.39289603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.65170304"
                                 y3="-1.82001958"
                                 z3="0.84182705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a9"
                                 x3="-1.46458085"
                                 y3="-0.97261536"
                                 z3="0.43005854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.85235824"
                                 y3="-1.41799186"
                                 z3="2.18111736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.20287384"
                                 y3="-0.91487241"
                                 z3="2.67408628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.23981313"
                                 y3="0.59347118"
                                 z3="2.88312358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.58765115"
                                 y3="1.07955736"
                                 z3="3.39242911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.66458336"
                                 y3="-2.29935787"
                                 z3="-0.8324909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.12179053"
                                 y3="-2.6187542"
                                 z3="-1.14767453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.25900546"
                                 y3="-3.75638815"
                                 z3="-2.15289713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.71189812"
                                 y3="-4.08705036"
                                 z3="-2.46006886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.65496397"
                                 y3="0.6148425"
                                 z3="-0.03762764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.53695605"
                                 y3="1.52393795"
                                 z3="-0.88107189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.80308671"
                                 y3="2.78294211"
                                 z3="-1.32780252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.66259607"
                                 y3="3.68502926"
                                 z3="-2.19945305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.37838387"
                                 y3="-1.03359291"
                                 z3="1.83054373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.39778339"
                                 y3="-0.22122226"
                                 z3="1.53929341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="3.80018682"
                                 y3="2.00295313"
                                 z3="0.49344218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.02569675"
                                 y3="2.70793694"
                                 z3="0.81984058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.56813931"
                                 y3="2.67475895"
                                 z3="0.85779187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.50106369"
                                 y3="-0.59065319"
                                 z3="-1.05485825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.12459074"
                                 y3="-1.4000966"
                                 z3="-0.30807725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.21584386"
                                 y3="-1.25490474"
                                 z3="-2.06741402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.52484227"
                                 y3="2.39394569"
                                 z3="-1.99103283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.23589839"
                                 y3="1.12368715"
                                 z3="-2.97922443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.20843032"
                                 y3="1.90577353"
                                 z3="-1.73088942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.95162963"
                                 y3="-1.1472054"
                                 z3="-1.65194882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.14906988"
                                 y3="-2.64589962"
                                 z3="-1.13835604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.34454341"
                                 y3="-2.79384704"
                                 z3="1.22453119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.79085538"
                                 y3="-0.44576595"
                                 z3="0.1895953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.79266914"
                                 y3="-2.50858372"
                                 z3="2.22904808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.05399293"
                                 y3="-1.03735912"
                                 z3="2.81843429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.42874028"
                                 y3="-1.41330014"
                                 z3="3.62102381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.99406423"
                                 y3="-1.21463799"
                                 z3="1.98123672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.45323044"
                                 y3="0.8755822"
                                 z3="3.58993772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.00156873"
                                 y3="1.10638804"
                                 z3="1.94488941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.38461208"
                                 y3="0.84757193"
                                 z3="2.68490538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.84447494"
                                 y3="0.60936241"
                                 z3="4.34235613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.59004012"
                                 y3="2.15757668"
                                 z3="3.5491097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.14428278"
                                 y3="-3.19262257"
                                 z3="-0.48296832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.138435"
                                 y3="-1.96358348"
                                 z3="-1.73122717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.6233319"
                                 y3="-1.7277843"
                                 z3="-1.53283841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.64971547"
                                 y3="-2.88552321"
                                 z3="-0.22599554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.7536243"
                                 y3="-4.64711425"
                                 z3="-1.76874599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.73879951"
                                 y3="-3.48794835"
                                 z3="-3.07709956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.78875114"
                                 y3="-4.89745009"
                                 z3="-3.18381133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.2468314"
                                 y3="-4.3988573"
                                 z3="-1.5620904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.23782924"
                                 y3="-3.22602423"
                                 z3="-2.87432581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.36496087"
                                 y3="1.09843783"
                                 z3="0.89950896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.26505244"
                                 y3="0.37348326"
                                 z3="-0.56989325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.43437366"
                                 y3="1.8035631"
                                 z3="-0.32286599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.89072091"
                                 y3="0.980026"
                                 z3="-1.76302351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.10307224"
                                 y3="2.50014934"
                                 z3="-1.87362993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.46918328"
                                 y3="3.33805406"
                                 z3="-0.44498691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.1230346"
                                 y3="4.58286364"
                                 z3="-2.49904961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-2.56246161"
                                 y3="4.00332181"
                                 z3="-1.67219897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-1.97798542"
                                 y3="3.17257554"
                                 z3="-3.10899084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.11555726"
                                 y3="-1.11203152"
                                 z3="2.87808203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="2.94515907"
                                 y3="0.32733422"
                                 z3="2.29018565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="4.96789989"
                                 y3="3.07007231"
                                 z3="1.84719641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="5.88425055"
                                 y3="2.0448123"
                                 z3="0.75251343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="5.19068417"
                                 y3="3.56744095"
                                 z3="0.16757388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="1.71692892"
                                 y3="2.21545219"
                                 z3="0.36297164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="2.62348567"
                                 y3="3.7154856"
                                 z3="0.53576172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.39313163"
                                 y3="2.65901792"
                                 z3="1.93509927">
                              <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 a27" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a51" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a53" order="S"/>
                           <bond atomRefs2="a17 a54" order="S"/>
                           <bond atomRefs2="a17 a52" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a55" order="S"/>
                           <bond atomRefs2="a18 a56" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a58" order="S"/>
                           <bond atomRefs2="a19 a57" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a59" order="S"/>
                           <bond atomRefs2="a20 a60" order="S"/>
                           <bond atomRefs2="a21 a63" order="S"/>
                           <bond atomRefs2="a21 a62" order="S"/>
                           <bond atomRefs2="a21 a61" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a64" order="S"/>
                           <bond atomRefs2="a23 a65" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a68" order="S"/>
                           <bond atomRefs2="a25 a66" order="S"/>
                           <bond atomRefs2="a25 a67" order="S"/>
                           <bond atomRefs2="a26 a71" order="S"/>
                           <bond atomRefs2="a26 a70" order="S"/>
                           <bond atomRefs2="a26 a69" order="S"/>
                        </bondArray>
                        <formula concise="C22H45N3P">
                           <atomArray count="22 45 3 1" elementType="C H N P"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.22926099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H28P.C10H17N3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-11(2)10(12(3)4)13-8-6-5-7-9-13/h13H,4-12H2,1-3H3;5-9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,12,16,20,11,15,19,10,14,18,9;1,3,25,26,8,7,22,6,23,4,2,24,5/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:13.4;5.3,6.3,7.3,8.3,9.3,10.3/rA:71CNCC3NC3C3C3P4CCCCCCCCCCCCC3C3NCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;;s9;s10;s11;s12;s9;s14;s15;s16;s9;s18;s19;s20;s8;s5s22;s4;s24;s24;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">Freq RIJCOSX PBEh-3c</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">3000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 16</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="213">0.00 0.00 0.00 0.00 0.00 0.00 15.42 19.18 21.23 30.93 42.65 48.70 60.57 69.16 74.17 78.32 83.79 97.92 105.90 110.09 116.56 131.61 140.45 148.75 160.34 163.36 170.28 181.90 187.67 199.39 207.11 214.01 218.47 235.75 237.57 251.51 256.07 257.59 261.40 268.32 282.80 292.92 321.55 326.35 338.16 355.23 377.45 387.84 404.87 416.13 440.78 455.84 494.23 514.23 538.63 589.54 653.36 656.38 676.52 691.80 715.41 728.76 741.53 745.81 758.90 763.30 771.52 778.77 784.52 812.88 835.93 901.59 915.63 922.42 934.77 938.83 942.34 944.78 949.36 951.43 981.91 1007.54 1015.68 1047.45 1057.16 1058.08 1064.50 1085.18 1091.16 1096.85 1100.07 1105.74 1109.41 1112.85 1114.83 1116.02 1119.58 1140.31 1144.96 1150.86 1157.31 1160.13 1179.99 1189.91 1194.38 1199.44 1200.19 1233.55 1257.36 1267.95 1270.55 1276.05 1288.86 1293.51 1295.00 1302.28 1326.25 1347.98 1352.23 1355.40 1366.87 1371.29 1374.20 1376.25 1378.26 1379.91 1382.25 1390.90 1413.00 1443.68 1445.97 1451.93 1455.02 1470.77 1470.90 1471.19 1490.30 1493.59 1498.59 1500.37 1503.23 1505.12 1512.49 1524.95 1531.44 1532.22 1533.36 1535.24 1536.80 1539.10 1540.00 1542.66 1542.77 1545.38 1552.27 1552.71 1553.11 1554.86 1555.41 1556.24 1556.38 1559.93 1561.93 1575.27 1674.55 1682.12 1712.40 1795.88 2243.10 3088.71 3092.19 3098.13 3102.25 3105.93 3111.22 3112.55 3114.47 3115.45 3117.68 3118.59 3120.13 3120.81 3121.31 3125.82 3126.62 3128.41 3131.41 3139.37 3155.10 3159.21 3160.10 3163.02 3183.05 3185.22 3185.77 3187.39 3190.18 3197.57 3198.11 3200.39 3201.24 3202.94 3209.44 3209.94 3211.24 3237.81 3238.38 3242.93 3246.36 3266.99 3271.11 3313.86 3336.78</array>
                     <matrix cols="213"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                        x3="-1.123035"
                        y3="4.582864"
                        z3="-2.49905"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-2.562462"
                        y3="4.003322"
                        z3="-1.672199"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.977985"
                        y3="3.172576"
                        z3="-3.108991"/>
                  <atom elementType="H"
                        id="a64"
                        x3="1.115557"
                        y3="-1.112032"
                        z3="2.878082"/>
                  <atom elementType="H"
                        id="a65"
                        x3="2.945159"
                        y3="0.327334"
                        z3="2.290186"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.9679"
                        y3="3.070072"
                        z3="1.847196"/>
                  <atom elementType="H"
                        id="a67"
                        x3="5.884251"
                        y3="2.044812"
                        z3="0.752513"/>
                  <atom elementType="H"
                        id="a68"
                        x3="5.190684"
                        y3="3.567441"
                        z3="0.167574"/>
                  <atom elementType="H"
                        id="a69"
                        x3="1.716929"
                        y3="2.215452"
                        z3="0.362972"/>
                  <atom elementType="H"
                        id="a70"
                        x3="2.623486"
                        y3="3.715486"
                        z3="0.535762"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.393132"
                        y3="2.659018"
                        z3="1.935099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a58" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a66" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a70" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
               </bondArray>
               <formula concise="C22H45N3P">
                  <atomArray count="22 45 3 1" elementType="C H N P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.22926099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H28P.C10H17N3/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-11(2)10(12(3)4)13-8-6-5-7-9-13/h13H,4-12H2,1-3H3;5-9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,12,16,20,11,15,19,10,14,18,9;1,3,25,26,8,7,22,6,23,4,2,24,5/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:13.4;5.3,6.3,7.3,8.3,9.3,10.3/rA:71CNCC3NC3C3C3P4CCCCCCCCCCCCC3C3NCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;;s9;s10;s11;s12;s9;s14;s15;s16;s9;s18;s19;s20;s8;s5s22;s4;s24;s24;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1368.20423922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2793.97987674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4162.18411596</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7395.30399974</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3233.11988378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2727.25775624</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1359.05351703</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00673316</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000101996156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000101996156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000203992311</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-96.105181774609</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-9.241165625257</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.346347399867</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="483">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="483">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="483"
                            units="nonsi:electronvolt">-2119.7401 -403.5359 -403.0095 -402.9585 -291.1555 -288.2458 -288.2188 -288.1792 -288.1584 -287.9416 -287.9338 -287.2258 -287.2175 -286.9820 -286.9788 -286.9738 -286.6099 -286.4499 -286.4225 -286.4073 -286.3624 -286.1966 -286.0530 -285.8394 -285.6180 -285.5069 -189.3720 -137.4545 -137.4484 -137.4354 -34.5661 -32.0750 -31.6925 -27.8926 -27.2762 -26.8267 -26.6769 -26.3416 -25.9041 -25.5771 -25.3800 -25.3330 -24.6887 -24.5118 -23.8227 -23.2867 -22.6020 -22.1287 -21.8467 -21.6540 -21.1736 -20.4237 -20.2945 -20.1174 -20.0374 -19.6240 -19.5004 -18.7384 -18.3701 -17.8088 -17.6448 -17.5545 -17.4297 -17.3464 -17.1293 -16.7525 -16.7111 -16.4823 -16.3655 -16.3105 -16.1402 -15.8994 -15.8503 -15.8200 -15.7751 -15.6207 -15.5150 -15.4551 -15.3888 -15.2965 -15.2259 -15.0960 -14.9347 -14.4809 -14.3675 -14.2060 -13.9448 -13.7882 -13.6888 -13.6025 -13.3924 -13.1926 -13.0636 -12.9838 -12.8177 -12.7960 -12.7259 -12.6600 -12.5210 -12.3768 -12.2674 -12.1940 -11.5088 -11.3833 -11.3522 -8.1138 -3.2161 -2.1771 -0.9634 -0.3375 -0.1228 -0.0107 0.4445 0.6559 0.8232 0.9535 1.0716 1.4158 1.4709 1.4901 1.6175 1.6407 1.7542 1.8476 1.9017 2.0620 2.1368 2.1650 2.2905 2.3667 2.4875 2.5796 2.6480 2.8005 2.9133 2.9678 3.0959 3.1563 3.2057 3.2657 3.4550 3.5406 3.5720 3.6365 3.6922 3.7931 3.8358 3.9140 3.9425 3.9844 4.0802 4.1567 4.2450 4.3909 4.4104 4.4200 4.4983 4.5472 4.6062 4.7135 4.9368 4.9604 5.0259 5.1592 5.3223 5.4949 5.5087 5.5851 5.8589 6.0329 6.2722 6.4861 6.7600 6.9267 7.0064 7.8197 8.2368 9.0531 9.2561 9.5908 9.6193 9.8729 10.0806 10.3907 10.4857 10.5196 10.9051 11.1770 11.3634 11.4186 11.6281 11.8595 12.0373 12.1059 12.2820 12.3666 12.6259 12.6787 12.8091 12.8386 12.9463 13.0110 13.1685 13.3896 13.4318 13.5407 13.6026 13.8414 14.1017 14.1112 14.3403 14.3837 14.5756 14.6724 14.7172 14.9662 15.2522 15.3517 15.7952 15.9540 16.1078 16.1856 16.2959 16.3781 16.4922 16.7033 17.0156 17.2103 17.3202 17.5225 17.6414 18.2012 18.5322 18.7900 18.9789 19.3981 19.5242 19.8013 19.8954 20.3392 20.3754 20.6363 21.0771 21.2463 21.3881 21.6635 21.8707 21.9156 22.1499 22.5237 22.5342 22.7085 22.7597 23.0048 23.4331 23.5697 23.7429 23.8339 24.0899 24.1585 24.3162 24.4900 24.6305 24.7391 24.7887 25.0052 25.0380 25.1001 25.2455 25.5153 25.5924 25.6403 25.7100 25.8825 25.9245 25.9981 26.0387 26.1657 26.1938 26.3383 26.4229 26.5991 26.7006 26.7882 26.7907 26.9342 26.9786 27.0178 27.1512 27.2441 27.3172 27.3585 27.5646 27.6099 27.6776 27.8216 28.2840 28.5106 28.6902 28.8513 28.9239 29.2565 29.3591 29.9408 30.0227 30.3710 30.6146 31.0091 31.5244 31.6842 32.0603 32.3812 32.4417 33.9872 34.1571 34.3864 34.6916 35.2896 35.4349 35.6770 35.9511 36.4607 36.8203 36.8488 37.3960 37.7764 38.0338 38.0621 38.2846 38.5513 38.7650 39.1054 39.3015 39.5842 40.0555 40.4550 40.5982 40.7491 41.0891 41.3680 41.5295 41.7966 42.9266 43.5209 43.9010 44.0574 44.1923 44.3650 45.0250 45.4676 45.6591 46.5210 47.8958 48.1109 48.2369 48.4414 48.8586 49.1791 49.3385 49.7313 50.1087 50.6684 50.8711 50.9467 51.1592 51.3046 51.3661 51.6577 51.7111 51.7919 52.0106 52.1083 52.1750 52.3304 52.4740 52.7083 52.9393 53.0177 53.2352 53.6983 53.7213 53.9597 54.3248 54.5184 54.8968 54.9642 55.2404 55.4626 55.6372 55.7019 55.8803 55.9520 56.7298 57.1033 57.6041 58.1817 58.3364 58.4725 58.6805 59.0954 59.3095 59.4131 59.8709 60.0992 60.3616 60.9962 61.0808 61.1975 61.2926 61.3514 61.5263 61.6042 61.7224 62.2247 62.6984 63.1243 63.5034 63.5975 64.1114 64.5106 64.6351 65.1421 65.2346 65.4002 65.5103 65.6142 65.6546 65.7774 65.9583 66.0239 66.1989 66.4102 66.8589 67.7659 68.2228 68.7719 69.0554 69.3170 69.8253 70.2438 71.2192 71.8059 72.0670 72.6440 72.6702 72.7803 73.1610 74.0428 74.3745 74.6654 74.8942 75.4969 76.0218 76.1632 79.9405 84.5623 87.9155 90.3169 363.3514 367.3600 367.7327 368.6248 368.9516 369.4503 370.6992 372.3162 374.0800 374.3412 374.4796 374.8740 377.4934 377.6710 378.1019 378.5063 379.2269 380.4296 381.0651 381.2956 384.0308 386.3213 520.3731 527.1352 528.0281</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="71">C N C C N C C C P C C C C C C C C C C C C C C N C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="71">-0.542780 -0.459445 -0.523153 0.724224 -0.504318 -0.049565 -0.241893 -0.505571 0.629268 -0.620838 -0.424239 -0.423472 -0.638187 -0.631193 -0.406777 -0.413910 -0.642021 -0.634781 -0.406771 -0.417919 -0.638014 -0.246272 -0.051850 -0.448721 -0.526051 -0.539620 0.263221 0.274625 0.245951 0.252940 0.265480 0.242687 0.262754 0.244831 0.243440 0.035596 0.270336 0.254772 0.244285 0.228099 0.208798 0.209132 0.219759 0.222710 0.231326 0.253538 0.258393 0.228013 0.221874 0.214020 0.212573 0.236987 0.217428 0.217110 0.256646 0.263674 0.234476 0.222133 0.198287 0.204170 0.231259 0.223636 0.220381 0.243208 0.264624 0.266560 0.254388 0.244904 0.270057 0.261407 0.243374</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="71">C N C C N C C C P C C C C C C C C C C C C C C N C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="71">-0.248916 -0.121226 -0.245239 0.139896 -0.024622 -0.133083 -0.123775 -0.366980 0.756950 -0.375177 -0.250578 -0.249554 -0.359372 -0.376382 -0.250423 -0.245018 -0.360181 -0.385202 -0.249262 -0.246472 -0.359708 -0.126016 -0.124666 -0.115846 -0.245217 -0.248233 0.141406 0.153322 0.133345 0.144016 0.144139 0.131796 0.146535 0.148712 0.138396 -0.041421 0.151861 0.143972 0.137721 0.129318 0.120354 0.115352 0.129594 0.130793 0.133411 0.143734 0.147748 0.130048 0.126575 0.123547 0.123244 0.136037 0.128273 0.128099 0.146761 0.146119 0.130380 0.127319 0.115494 0.117878 0.133479 0.131480 0.129910 0.147267 0.145652 0.144542 0.144720 0.133035 0.145336 0.142206 0.132795</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="71">C N C C N C C C P C C C C C C C C C C C C C C N C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="71">6.5428 7.4594 6.5232 5.2758 7.5043 6.0496 6.2419 6.5056 14.3707 6.6208 6.4242 6.4235 6.6382 6.6312 6.4068 6.4139 6.6420 6.6348 6.4068 6.4179 6.6380 6.2463 6.0518 7.4487 6.5261 6.5396 0.7368 0.7254 0.7540 0.7471 0.7345 0.7573 0.7372 0.7552 0.7566 0.9644 0.7297 0.7452 0.7557 0.7719 0.7912 0.7909 0.7802 0.7773 0.7687 0.7465 0.7416 0.7720 0.7781 0.7860 0.7874 0.7630 0.7826 0.7829 0.7434 0.7363 0.7655 0.7779 0.8017 0.7958 0.7687 0.7764 0.7796 0.7568 0.7354 0.7334 0.7456 0.7551 0.7299 0.7386 0.7566</array>
                     <array dataType="xsd:double" dictRef="o:za" size="71">6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 15.0000 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 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="71">-0.5428 -0.4594 -0.5232 0.7242 -0.5043 -0.0496 -0.2419 -0.5056 0.6293 -0.6208 -0.4242 -0.4235 -0.6382 -0.6312 -0.4068 -0.4139 -0.6420 -0.6348 -0.4068 -0.4179 -0.6380 -0.2463 -0.0518 -0.4487 -0.5261 -0.5396 0.2632 0.2746 0.2460 0.2529 0.2655 0.2427 0.2628 0.2448 0.2434 0.0356 0.2703 0.2548 0.2443 0.2281 0.2088 0.2091 0.2198 0.2227 0.2313 0.2535 0.2584 0.2280 0.2219 0.2140 0.2126 0.2370 0.2174 0.2171 0.2566 0.2637 0.2345 0.2221 0.1983 0.2042 0.2313 0.2236 0.2204 0.2432 0.2646 0.2666 0.2544 0.2449 0.2701 0.2614 0.2434</array>
                     <array dataType="xsd:double" dictRef="o:va" size="71">3.6354 3.1415 3.6395 3.7232 3.3068 3.6538 3.8481 3.5369 4.1122 3.6606 3.7054 3.7405 3.7385 3.6681 3.7085 3.7562 3.7365 3.6570 3.7085 3.7672 3.7355 3.8643 3.6658 3.1504 3.6390 3.6337 0.8949 0.8958 0.8997 0.9070 0.8950 0.8995 0.8908 0.9132 0.8993 0.9599 0.8898 0.8975 0.8988 0.9068 0.9063 0.9068 0.9111 0.9105 0.9097 0.8980 0.8948 0.9045 0.9045 0.9045 0.9050 0.9081 0.9117 0.9118 0.8978 0.8886 0.9031 0.9043 0.9089 0.9064 0.9100 0.9101 0.9110 0.9131 0.8907 0.8939 0.9059 0.8986 0.8998 0.8960 0.9010</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="71">3.6354 3.1415 3.6395 3.7232 3.3068 3.6538 3.8481 3.5369 4.1122 3.6606 3.7054 3.7405 3.7385 3.6681 3.7085 3.7562 3.7365 3.6570 3.7085 3.7672 3.7355 3.8643 3.6658 3.1504 3.6390 3.6337 0.8949 0.8958 0.8997 0.9070 0.8950 0.8995 0.8908 0.9132 0.8993 0.9599 0.8898 0.8975 0.8988 0.9068 0.9063 0.9068 0.9111 0.9105 0.9097 0.8980 0.8948 0.9045 0.9045 0.9045 0.9050 0.9081 0.9117 0.9118 0.8978 0.8886 0.9031 0.9043 0.9089 0.9064 0.9100 0.9101 0.9110 0.9131 0.8907 0.8939 0.9059 0.8986 0.8998 0.8960 0.9010</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="71">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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="71">0.9251 0.9010 0.9052 0.9033 0.9340 1.1627 0.9146 0.9024 0.9023 1.2733 1.1727 0.9099 0.9232 1.7871 0.8894 1.0749 0.9079 0.4193 1.0743 0.8903 0.9205 0.9259 0.9317 0.8692 0.9663 0.8945 0.8866 0.9800 0.9072 0.9085 1.0047 0.9162 0.9071 0.9253 0.9249 0.9271 0.9578 0.8948 0.8919 0.9851 0.9099 0.9139 1.0006 0.9169 0.9176 0.9253 0.9261 0.9261 0.9595 0.8880 0.8803 0.9873 0.9038 0.9145 1.0023 0.9195 0.9172 0.9269 0.9243 0.9253 1.7931 0.9076 0.8911 0.9300 0.9288 0.9019 0.9135 0.9025 0.8956 0.9029 0.9022</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="71">0 1 0 26 0 27 0 28 1 2 1 3 2 29 2 30 2 31 3 4 3 23 4 5 4 22 5 6 5 32 6 7 6 33 7 8 7 21 7 34 8 9 8 13 8 17 8 35 9 10 9 36 9 37 10 11 10 38 10 39 11 12 11 40 11 41 12 42 12 43 12 44 13 14 13 45 13 46 14 15 14 47 14 48 15 16 15 49 15 50 16 51 16 52 16 53 17 18 17 54 17 55 18 19 18 56 18 57 19 20 19 58 19 59 20 60 20 61 20 62 21 22 21 63 22 64 23 24 23 25 24 65 24 66 24 67 25 68 25 69 25 70</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.052561915</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1368.138321275515</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-19.40503 22.59154 3.18652 7.63182 -6.53987 1.09195 -4.96334 4.71387 -0.24947</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.37764</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.58529</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">382.60</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1368.13832128</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.66538224</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03059286</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1367.43951363</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03342540</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.66538224</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.69880765</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1367.43951363</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1367.43856942</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1367.43856942</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.09416605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1367.53273547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.60558581</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
