<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.503858"
                        y3="-2.925716"
                        z3="-1.129264"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.010168"
                        y3="-3.104748"
                        z3="0.955289"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.54372"
                        y3="-1.326418"
                        z3="-0.138781"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.789615"
                        y3="-1.669947"
                        z3="-1.014635"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.823688"
                        y3="1.382307"
                        z3="1.924016"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.379755"
                        y3="1.159633"
                        z3="2.016295"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.3667"
                        y3="1.708563"
                        z3="-0.91517"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.993488"
                        y3="3.235329"
                        z3="-0.330876"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.794708"
                        y3="-0.795321"
                        z3="-0.54348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.156813"
                        y3="-1.491006"
                        z3="-0.964953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.151434"
                        y3="0.072346"
                        z3="0.466362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.149624"
                        y3="-1.432437"
                        z3="0.192595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.646154"
                        y3="-0.347027"
                        z3="-1.8858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.317131"
                        y3="0.677448"
                        z3="-0.947933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.75901"
                        y3="-1.176934"
                        z3="-0.46529"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.816287"
                        y3="0.449607"
                        z3="1.0249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.655228"
                        y3="-0.155304"
                        z3="0.572524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.39775"
                        y3="0.307859"
                        z3="1.119242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.899118"
                        y3="-0.374508"
                        z3="0.825742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.637318"
                        y3="-0.196393"
                        z3="-0.345892"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.435663"
                        y3="-1.190326"
                        z3="1.805784"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.175945"
                        y3="0.702179"
                        z3="-1.453186"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.641047"
                        y3="-1.84234"
                        z3="1.585831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.27475"
                        y3="-1.611767"
                        z3="0.380976"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.592213"
                        y3="-2.249015"
                        z3="0.014832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.357941"
                        y3="2.427562"
                        z3="-1.871158"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.998547"
                        y3="3.632558"
                        z3="-1.229687"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.559596"
                        y3="4.312188"
                        z3="0.362122"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.125482"
                        y3="-2.447551"
                        z3="-1.486474"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.933642"
                        y3="0.405403"
                        z3="1.149211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.860161"
                        y3="-2.03418"
                        z3="1.054448"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.139989"
                        y3="-1.766347"
                        z3="-0.125544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.365134"
                        y3="-0.742025"
                        z3="-2.60457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.838139"
                        y3="0.091129"
                        z3="-2.472672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.881673"
                        y3="1.671833"
                        z3="-1.024228"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.38107"
                        y3="0.774229"
                        z3="-1.168661"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.911782"
                        y3="-1.335044"
                        z3="2.740888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.632294"
                        y3="0.092431"
                        z3="-2.188477"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.055316"
                        y3="1.114141"
                        z3="-1.964425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.060521"
                        y3="-2.494268"
                        z3="2.337961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.299259"
                        y3="2.789418"
                        z3="-2.675533"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.124404"
                        y3="1.797784"
                        z3="-2.346621"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.416266"
                        y3="4.265821"
                        z3="-2.027815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.223002"
                        y3="4.227226"
                        z3="-0.725304"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.027694"
                        y3="5.041712"
                        z3="-0.311513"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.817298"
                        y3="4.845192"
                        z3="0.969567"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.325461"
                        y3="3.917037"
                        z3="1.027032"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.864249"
                        y3="1.428335"
                        z3="2.287813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.5039,-2.9257,-1.1293;-5.0102,-3.1047,.9553;-5.5437,-1.3264,-.1388;.7896,-1.6699,-1.0146;2.8237,1.3823,1.924;.3798,1.1596,2.0163;-.3667,1.7086,-.9152;1.9935,3.2353,-.3309;-2.7947,-.7953,-.5435;3.1568,-1.491,-.965;4.1514,.0723,.4664;4.1496,-1.4324,.1926;3.6462,-.347,-1.8858;4.3171,.6774,-.9479;1.759,-1.1769,-.4653;2.8163,.4496,1.0249;1.6552,-.1553,.5725;.3977,.3079,1.1192;-.8991,-.3745,.8257;-1.6373,-.1964,-.3459;-1.4357,-1.1903,1.8058;-1.1759,.7022,-1.4532;-2.641,-1.8423,1.5858;-3.2748,-1.6118,.381;-4.5922,-2.249,.0148;.3579,2.4276,-1.8712;.9985,3.6326,-1.2297;2.5596,4.3122,.3621;3.1255,-2.4476,-1.4865;4.9336,.4054,1.1492;3.8602,-2.0342,1.0544;5.14,-1.7663,-.1255;4.3651,-.742,-2.6046;2.8381,.0911,-2.4727;3.8817,1.6718,-1.0242;5.3811,.7742,-1.1687;-.9118,-1.335,2.7409;-.6323,.0924,-2.1885;-2.0553,1.1141,-1.9644;-3.0605,-2.4943,2.338;-.2993,2.7894,-2.6755;1.1244,1.7978,-2.3466;1.4163,4.2658,-2.0278;.223,4.2272,-.7253;3.0277,5.0417,-.3115;1.8173,4.8452,.9696;3.3255,3.917,1.027;1.8642,1.4283,2.2878;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1592</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2896.8706268205 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.447e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.464 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">0.223 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.692 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.50385793"
                                 y3="-2.9257164"
                                 z3="-1.1292636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.01016779"
                                 y3="-3.10474811"
                                 z3="0.95528931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.54372042"
                                 y3="-1.32641752"
                                 z3="-0.13878062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.78961529"
                                 y3="-1.66994704"
                                 z3="-1.01463493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.8236878"
                                 y3="1.38230729"
                                 z3="1.92401641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.37975481"
                                 y3="1.15963319"
                                 z3="2.01629473">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.36670023"
                                 y3="1.70856265"
                                 z3="-0.91516966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.99348802"
                                 y3="3.2353287"
                                 z3="-0.33087588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.79470805"
                                 y3="-0.79532104"
                                 z3="-0.54348011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.15681322"
                                 y3="-1.49100571"
                                 z3="-0.96495347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.15143434"
                                 y3="0.07234562"
                                 z3="0.46636185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.14962443"
                                 y3="-1.43243705"
                                 z3="0.19259514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.64615372"
                                 y3="-0.34702696"
                                 z3="-1.88580005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.31713147"
                                 y3="0.67744829"
                                 z3="-0.94793322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.75901019"
                                 y3="-1.17693396"
                                 z3="-0.46529038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.81628715"
                                 y3="0.44960682"
                                 z3="1.02490011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.65522811"
                                 y3="-0.15530363"
                                 z3="0.57252437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.39774979"
                                 y3="0.30785885"
                                 z3="1.1192417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.89911786"
                                 y3="-0.37450765"
                                 z3="0.8257421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.63731767"
                                 y3="-0.19639302"
                                 z3="-0.34589159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.43566299"
                                 y3="-1.19032557"
                                 z3="1.80578394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.1759447"
                                 y3="0.70217894"
                                 z3="-1.45318564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.64104725"
                                 y3="-1.84233972"
                                 z3="1.58583112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.27475013"
                                 y3="-1.61176711"
                                 z3="0.38097562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.59221313"
                                 y3="-2.24901493"
                                 z3="0.01483179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.3579408"
                                 y3="2.4275624"
                                 z3="-1.87115844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.99854706"
                                 y3="3.63255782"
                                 z3="-1.22968732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.55959632"
                                 y3="4.31218795"
                                 z3="0.36212225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.12548165"
                                 y3="-2.44755071"
                                 z3="-1.48647359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.93364179"
                                 y3="0.40540281"
                                 z3="1.14921114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.86016094"
                                 y3="-2.03417958"
                                 z3="1.05444753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.13998915"
                                 y3="-1.7663472"
                                 z3="-0.12554438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.36513426"
                                 y3="-0.74202491"
                                 z3="-2.60457048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.83813924"
                                 y3="0.09112897"
                                 z3="-2.47267219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.88167308"
                                 y3="1.67183336"
                                 z3="-1.02422838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.38106991"
                                 y3="0.77422927"
                                 z3="-1.16866052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.91178232"
                                 y3="-1.33504367"
                                 z3="2.74088791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.63229398"
                                 y3="0.09243113"
                                 z3="-2.1884773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.05531639"
                                 y3="1.11414079"
                                 z3="-1.96442486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.06052066"
                                 y3="-2.49426792"
                                 z3="2.33796133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.29925897"
                                 y3="2.78941835"
                                 z3="-2.6755329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.12440435"
                                 y3="1.79778441"
                                 z3="-2.34662111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.41626568"
                                 y3="4.26582071"
                                 z3="-2.02781547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.22300196"
                                 y3="4.22722603"
                                 z3="-0.7253037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.02769403"
                                 y3="5.04171209"
                                 z3="-0.31151279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.81729772"
                                 y3="4.84519187"
                                 z3="0.96956662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.32546146"
                                 y3="3.91703697"
                                 z3="1.02703169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.86424871"
                                 y3="1.42833535"
                                 z3="2.28781254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.5039,-2.9257,-1.1293;-5.0102,-3.1047,.9553;-5.5437,-1.3264,-.1388;.7896,-1.6699,-1.0146;2.8237,1.3823,1.924;.3798,1.1596,2.0163;-.3667,1.7086,-.9152;1.9935,3.2353,-.3309;-2.7947,-.7953,-.5435;3.1568,-1.491,-.965;4.1514,.0723,.4664;4.1496,-1.4324,.1926;3.6462,-.347,-1.8858;4.3171,.6774,-.9479;1.759,-1.1769,-.4653;2.8163,.4496,1.0249;1.6552,-.1553,.5725;.3977,.3079,1.1192;-.8991,-.3745,.8257;-1.6373,-.1964,-.3459;-1.4357,-1.1903,1.8058;-1.1759,.7022,-1.4532;-2.641,-1.8423,1.5858;-3.2748,-1.6118,.381;-4.5922,-2.249,.0148;.3579,2.4276,-1.8712;.9985,3.6326,-1.2297;2.5596,4.3122,.3621;3.1255,-2.4476,-1.4865;4.9336,.4054,1.1492;3.8602,-2.0342,1.0544;5.14,-1.7663,-.1255;4.3651,-.742,-2.6046;2.8381,.0911,-2.4727;3.8817,1.6718,-1.0242;5.3811,.7742,-1.1687;-.9118,-1.335,2.7409;-.6323,.0924,-2.1885;-2.0553,1.1141,-1.9644;-3.0605,-2.4943,2.338;-.2993,2.7894,-2.6755;1.1244,1.7978,-2.3466;1.4163,4.2658,-2.0278;.223,4.2272,-.7253;3.0277,5.0417,-.3115;1.8173,4.8452,.9696;3.3255,3.917,1.027;1.8642,1.4283,2.2878;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.503858"
                        y3="-2.925716"
                        z3="-1.129264"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.010168"
                        y3="-3.104748"
                        z3="0.955289"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.54372"
                        y3="-1.326418"
                        z3="-0.138781"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.789615"
                        y3="-1.669947"
                        z3="-1.014635"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.823688"
                        y3="1.382307"
                        z3="1.924016"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.379755"
                        y3="1.159633"
                        z3="2.016295"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.3667"
                        y3="1.708563"
                        z3="-0.91517"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.993488"
                        y3="3.235329"
                        z3="-0.330876"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.794708"
                        y3="-0.795321"
                        z3="-0.54348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.156813"
                        y3="-1.491006"
                        z3="-0.964953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.151434"
                        y3="0.072346"
                        z3="0.466362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.149624"
                        y3="-1.432437"
                        z3="0.192595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.646154"
                        y3="-0.347027"
                        z3="-1.8858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.317131"
                        y3="0.677448"
                        z3="-0.947933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.75901"
                        y3="-1.176934"
                        z3="-0.46529"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.816287"
                        y3="0.449607"
                        z3="1.0249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.655228"
                        y3="-0.155304"
                        z3="0.572524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.39775"
                        y3="0.307859"
                        z3="1.119242"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.899118"
                        y3="-0.374508"
                        z3="0.825742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.637318"
                        y3="-0.196393"
                        z3="-0.345892"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.435663"
                        y3="-1.190326"
                        z3="1.805784"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.175945"
                        y3="0.702179"
                        z3="-1.453186"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.641047"
                        y3="-1.84234"
                        z3="1.585831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.27475"
                        y3="-1.611767"
                        z3="0.380976"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.592213"
                        y3="-2.249015"
                        z3="0.014832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.357941"
                        y3="2.427562"
                        z3="-1.871158"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.998547"
                        y3="3.632558"
                        z3="-1.229687"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.559596"
                        y3="4.312188"
                        z3="0.362122"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.125482"
                        y3="-2.447551"
                        z3="-1.486474"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.933642"
                        y3="0.405403"
                        z3="1.149211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.860161"
                        y3="-2.03418"
                        z3="1.054448"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.139989"
                        y3="-1.766347"
                        z3="-0.125544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.365134"
                        y3="-0.742025"
                        z3="-2.60457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.838139"
                        y3="0.091129"
                        z3="-2.472672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.881673"
                        y3="1.671833"
                        z3="-1.024228"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.38107"
                        y3="0.774229"
                        z3="-1.168661"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.911782"
                        y3="-1.335044"
                        z3="2.740888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.632294"
                        y3="0.092431"
                        z3="-2.188477"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.055316"
                        y3="1.114141"
                        z3="-1.964425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.060521"
                        y3="-2.494268"
                        z3="2.337961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.299259"
                        y3="2.789418"
                        z3="-2.675533"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.124404"
                        y3="1.797784"
                        z3="-2.346621"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.416266"
                        y3="4.265821"
                        z3="-2.027815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.223002"
                        y3="4.227226"
                        z3="-0.725304"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.027694"
                        y3="5.041712"
                        z3="-0.311513"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.817298"
                        y3="4.845192"
                        z3="0.969567"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.325461"
                        y3="3.917037"
                        z3="1.027032"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.864249"
                        y3="1.428335"
                        z3="2.287813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.5039,-2.9257,-1.1293;-5.0102,-3.1047,.9553;-5.5437,-1.3264,-.1388;.7896,-1.6699,-1.0146;2.8237,1.3823,1.924;.3798,1.1596,2.0163;-.3667,1.7086,-.9152;1.9935,3.2353,-.3309;-2.7947,-.7953,-.5435;3.1568,-1.491,-.965;4.1514,.0723,.4664;4.1496,-1.4324,.1926;3.6462,-.347,-1.8858;4.3171,.6774,-.9479;1.759,-1.1769,-.4653;2.8163,.4496,1.0249;1.6552,-.1553,.5725;.3977,.3079,1.1192;-.8991,-.3745,.8257;-1.6373,-.1964,-.3459;-1.4357,-1.1903,1.8058;-1.1759,.7022,-1.4532;-2.641,-1.8423,1.5858;-3.2748,-1.6118,.381;-4.5922,-2.249,.0148;.3579,2.4276,-1.8712;.9985,3.6326,-1.2297;2.5596,4.3122,.3621;3.1255,-2.4476,-1.4865;4.9336,.4054,1.1492;3.8602,-2.0342,1.0544;5.14,-1.7663,-.1255;4.3651,-.742,-2.6046;2.8381,.0911,-2.4727;3.8817,1.6718,-1.0242;5.3811,.7742,-1.1687;-.9118,-1.335,2.7409;-.6323,.0924,-2.1885;-2.0553,1.1141,-1.9644;-3.0605,-2.4943,2.338;-.2993,2.7894,-2.6755;1.1244,1.7978,-2.3466;1.4163,4.2658,-2.0278;.223,4.2272,-.7253;3.0277,5.0417,-.3115;1.8173,4.8452,.9696;3.3255,3.917,1.027;1.8642,1.4283,2.2878;</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">-1466.63357036</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2896.87062682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4363.50419718</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7772.72132830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3409.21713112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.50290365</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.86933330</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00394576</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000037490980</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000037490980</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000074981960</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.537382320540</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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81.2396 81.3727 81.7047 81.8968 81.9172 82.1092 82.1717 82.3976 82.5587 82.6841 82.7852 82.9637 83.0905 83.2757 83.4238 83.6502 83.7577 83.8535 84.0413 84.1064 84.3066 84.5172 84.5869 84.7440 84.9846 85.1834 85.3473 85.4861 85.5975 85.7186 85.8411 86.0692 86.2166 86.3216 86.3837 86.5068 86.7309 86.8368 87.0027 87.0534 87.1432 87.3884 87.4034 87.5929 87.6378 87.6516 87.9021 87.9924 88.1058 88.2891 88.4674 88.6043 88.6892 88.8349 88.9373 89.0044 89.0995 89.3098 89.4607 89.6396 89.6640 89.7988 89.9747 90.1947 90.2842 90.3819 90.6547 90.7092 90.9647 91.0002 91.1783 91.2928 91.4053 91.4612 91.5361 91.6781 91.8697 92.1032 92.2861 92.3483 92.6413 92.7182 92.8360 93.0197 93.2129 93.3768 93.4714 93.5859 93.6674 93.7971 93.9800 94.0331 94.2934 94.3836 94.4722 94.5896 94.6729 94.6955 94.8644 95.2855 95.4280 95.6162 95.7054 95.8003 95.9020 96.2000 96.3295 96.3992 96.5537 96.6428 96.7214 96.7926 96.9072 97.1771 97.3721 97.5571 97.6619 97.7452 97.8919 98.0315 98.1844 98.5736 98.7070 98.7826 98.9142 99.0420 99.3022 99.5234 99.5365 99.7107 99.8757 99.9668 100.1044 100.2267 100.4039 100.4957 100.6307 100.8594 101.0692 101.1182 101.2356 101.4028 101.6387 101.8210 101.9130 102.0396 102.5129 102.5188 102.7241 102.8672 103.0388 103.0838 103.1287 103.5000 103.6918 103.7539 103.8955 104.2799 104.3618 104.4431 104.5239 104.5516 104.8430 105.1042 105.1539 105.3629 105.4019 105.6613 105.7905 105.9489 106.1961 106.3366 106.5768 106.6195 106.7753 107.0373 107.1643 107.3322 107.4525 107.6301 107.8130 107.9520 108.0143 108.1801 108.2779 108.5593 108.6486 108.8619 108.9579 109.2897 109.4167 109.5098 109.6868 109.7287 109.8288 110.1526 110.2057 110.3461 110.5431 110.6380 110.8049 110.9103 111.1242 111.1457 111.4338 111.6416 111.8873 111.9665 112.1971 112.3194 112.4137 112.6222 112.7963 112.9164 113.1510 113.2536 113.4399 113.6152 113.6850 113.9340 114.0619 114.1340 114.7665 114.8550 114.9739 115.1528 115.1981 115.2978 115.5716 115.5835 115.7667 115.8107 115.8757 115.9442 116.3925 116.4275 116.5187 116.8436 117.0587 117.1210 117.2799 117.4812 117.6028 117.7564 117.8989 118.0378 118.2147 118.4865 118.7292 118.9422 119.0433 119.2548 119.3065 119.4033 119.7342 119.9167 119.9319 120.1184 120.3311 120.4729 120.7519 121.0286 121.1276 121.1932 121.5458 121.7129 121.9038 122.1072 122.2267 122.5659 122.6567 122.8453 123.1368 123.3252 123.5722 124.0098 124.1316 124.4208 124.6090 125.0015 125.1073 125.6233 125.7590 125.9670 126.0833 126.1329 126.3513 126.6604 126.7886 126.9431 127.0463 127.2945 127.5368 127.8000 128.1019 128.3595 128.5018 128.9692 129.0680 129.5826 129.9025 129.9740 130.2994 130.6111 130.6881 130.8539 131.2667 131.5229 131.8888 132.3250 132.4853 132.5410 132.6641 133.0010 133.2381 133.4811 133.7323 133.8064 134.1157 134.3168 134.4506 135.0613 135.0867 135.3616 135.5234 135.6607 135.7249 136.0667 136.1789 136.3899 136.7537 137.0434 137.1980 137.4291 137.8168 138.1139 138.4258 138.6048 139.0586 139.3522 139.4543 139.7231 140.1450 140.4812 140.7572 140.9201 141.1286 141.1947 141.3203 141.4518 141.8352 142.2014 142.3485 142.4507 142.6140 142.8186 142.8666 143.1097 143.1805 143.7529 143.9733 144.2182 144.2603 144.5674 144.6782 145.1516 145.6870 145.8806 146.2992 146.4992 146.6078 146.8601 146.8953 147.1589 147.2654 147.4217 147.6731 147.9154 148.1782 148.4692 148.6784 148.9669 149.1254 149.3864 149.4927 149.6863 150.1274 150.3893 150.9312 151.0077 151.5668 151.6625 152.3499 152.5175 152.9053 153.0909 153.4198 153.8870 154.2066 154.2906 154.4320 154.9530 155.2615 155.6315 155.9484 156.1580 156.3255 156.6350 156.9979 157.3853 157.4207 157.9280 158.0608 158.2795 158.9776 159.3651 159.6583 159.9622 160.3732 161.1488 161.9757 162.4311 162.9024 163.5438 164.3334 164.4445 165.0256 166.4916 166.9406 167.1178 168.2007 168.6564 169.1788 169.6630 171.2366 171.5256 171.6340 171.9452 174.2445 174.9590 175.5364 175.8558 176.2399 177.5704 177.9043 179.5627 180.1846 180.9865 181.7457 183.7045 184.4794 185.3812 187.8340 188.3065 188.6889 188.8699 188.9187 189.0743 189.3361 189.4330 189.5414 189.6069 189.7993 189.8848 190.0785 190.1456 190.2240 190.8085 191.4399 191.8400 192.6881 192.7018 192.8354 193.3397 193.7071 194.9658 195.0984 195.7152 196.9875 197.2082 197.3371 198.2034 198.5585 201.8515 203.4378 203.5539 203.6645 203.9939 204.9221 205.4614 207.2698 207.3181 207.8620 209.7565 210.5604 212.0717 228.1564 228.9758 229.1803 232.9875 233.5132 236.0017 239.2947 241.4225 242.0492 244.8721 246.4040 247.4409 247.8611 250.4161 251.9476 622.8886 626.0865 626.3569 632.4413 634.0073 634.6748 636.4826 636.7187 637.2853 638.4194 638.9994 639.0717 640.9386 642.9229 643.1307 644.2622 644.5051 645.6905 649.1789 893.5276 1201.8521 1202.8173 1205.9124 1207.7089 1213.3297 1557.3264 1559.5180 1561.9675</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.161086 -0.178704 -0.164031 -0.377988 -0.305578 -0.380959 -0.305115 -0.311852 -0.302855 0.223852 0.230171 -0.278376 -0.256548 -0.223505 0.145437 0.149574 -0.268275 0.370764 0.058051 0.158517 -0.134339 -0.065574 -0.121709 0.064799 0.496221 -0.002314 0.022827 -0.114703 0.082125 0.083555 0.091489 0.087863 0.096008 0.101508 0.091826 0.092419 0.122941 0.113901 0.099939 0.132035 0.091424 0.072203 0.067677 0.074689 0.087899 0.099190 0.093112 0.251498</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.1611 9.1787 9.1640 8.3780 8.3056 8.3810 8.3051 8.3119 7.3029 5.7761 5.7698 6.2784 6.2565 6.2235 5.8546 5.8504 6.2683 5.6292 5.9419 5.8415 6.1343 6.0656 6.1217 5.9352 5.5038 6.0023 5.9772 6.1147 0.9179 0.9164 0.9085 0.9121 0.9040 0.8985 0.9082 0.9076 0.8771 0.8861 0.9001 0.8680 0.9086 0.9278 0.9323 0.9253 0.9121 0.9008 0.9069 0.7485</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.1611 -0.1787 -0.1640 -0.3780 -0.3056 -0.3810 -0.3051 -0.3119 -0.3029 0.2239 0.2302 -0.2784 -0.2565 -0.2235 0.1454 0.1496 -0.2683 0.3708 0.0581 0.1585 -0.1343 -0.0656 -0.1217 0.0648 0.4962 -0.0023 0.0228 -0.1147 0.0821 0.0836 0.0915 0.0879 0.0960 0.1015 0.0918 0.0924 0.1229 0.1139 0.0999 0.1320 0.0914 0.0722 0.0677 0.0747 0.0879 0.0992 0.0931 0.2515</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1467 1.1214 1.1408 2.1053 2.2486 2.1318 1.9865 1.9870 3.1233 3.6220 3.6708 4.0587 3.9425 3.9020 4.0196 3.9596 3.4168 3.8160 3.6413 3.9623 4.0568 3.9978 3.9283 3.9748 4.5101 3.9577 3.9577 3.9160 1.0256 1.0203 1.0171 1.0101 1.0086 1.0113 1.0509 1.0104 1.0116 0.9918 1.0153 1.0123 1.0001 0.9988 0.9959 1.0022 0.9904 0.9937 1.0048 1.0894</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1467 1.1214 1.1408 2.1053 2.2486 2.1318 1.9865 1.9870 3.1233 3.6220 3.6708 4.0587 3.9425 3.9020 4.0196 3.9596 3.4168 3.8160 3.6413 3.9623 4.0568 3.9978 3.9283 3.9748 4.5101 3.9577 3.9577 3.9160 1.0256 1.0203 1.0171 1.0101 1.0086 1.0113 1.0509 1.0104 1.0116 0.9918 1.0153 1.0123 1.0001 0.9988 0.9959 1.0022 0.9904 0.9937 1.0048 1.0894</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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="51">1.1610 1.1214 1.1520 1.9498 1.3376 0.8024 1.7969 0.2451 0.9717 0.9543 0.9928 0.9471 1.4974 1.4492 0.9062 0.8721 0.9607 0.9988 0.9043 0.8640 0.9773 0.9987 1.0010 1.0049 0.9264 0.9963 1.0107 0.9989 0.9966 0.9876 1.3619 1.0866 0.8654 1.2959 1.4164 1.0099 1.4275 0.9691 1.0067 0.9450 1.4253 0.9598 1.0168 1.0042 0.9772 0.9823 0.9691 0.9692 0.9802 0.9838 0.9862</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 24 2 24 3 14 4 15 4 47 5 17 5 47 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029010569</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.662580925162</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">51.90536 -49.24374 2.66162 28.40336 -27.40423 0.99914 -8.40810 8.41496 0.00686</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.84298</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.22628</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
