<?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">5.0.4</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">15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C S F F N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 2 2 2 2 2 3 4 4 1 2 2 2 2 2 2 2 2 2 2 2 2 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="N" id="a1" x3="1.510566" y3="-0.768729" z3="-1.065969"/>
                  <atom elementType="C" id="a2" x3="2.51341" y3="-0.664893" z3="-0.068925"/>
                  <atom elementType="C" id="a3" x3="3.653918" y3="0.097994" z3="-0.294605"/>
                  <atom elementType="C" id="a4" x3="4.661705" y3="0.129117" z3="0.65242"/>
                  <atom elementType="C" id="a5" x3="4.551083" y3="-0.615668" z3="1.819317"/>
                  <atom elementType="C" id="a6" x3="3.424728" y3="-1.392765" z3="2.032719"/>
                  <atom elementType="C" id="a7" x3="2.402018" y3="-1.412633" z3="1.095133"/>
                  <atom elementType="S" id="a8" x3="0.394491" y3="0.382846" z3="-1.496602"/>
                  <atom elementType="F" id="a9" x3="-0.359866" y3="-0.910371" z3="-2.398119"/>
                  <atom elementType="F" id="a10" x3="1.264678" y3="1.51632" z3="-0.560834"/>
                  <atom elementType="N" id="a11" x3="-0.863548" y3="0.369147" z3="-0.360322"/>
                  <atom elementType="C" id="a12" x3="-1.964291" y3="1.203057" z3="-0.641331"/>
                  <atom elementType="C" id="a13" x3="-1.761354" y3="2.520098" z3="-1.05237"/>
                  <atom elementType="C" id="a14" x3="-2.848091" y3="3.328712" z3="-1.344708"/>
                  <atom elementType="C" id="a15" x3="-4.142755" y3="2.855565" z3="-1.197756"/>
                  <atom elementType="C" id="a16" x3="-4.341969" y3="1.55436" z3="-0.760942"/>
                  <atom elementType="C" id="a17" x3="-3.264617" y3="0.726146" z3="-0.493638"/>
                  <atom elementType="C" id="a18" x3="-0.93308" y3="-0.6420" z3="0.626934"/>
                  <atom elementType="C" id="a19" x3="-1.211368" y3="-1.968019" z3="0.306349"/>
                  <atom elementType="C" id="a20" x3="-1.263301" y3="-2.921902" z3="1.312283"/>
                  <atom elementType="C" id="a21" x3="-1.058985" y3="-2.556691" z3="2.635344"/>
                  <atom elementType="C" id="a22" x3="-0.796761" y3="-1.23147" z3="2.954315"/>
                  <atom elementType="C" id="a23" x3="-0.723678" y3="-0.277619" z3="1.952189"/>
                  <atom elementType="H" id="a24" x3="1.201365" y3="-1.693369" z3="-1.321015"/>
                  <atom elementType="H" id="a25" x3="3.750135" y3="0.66025" z3="-1.212738"/>
                  <atom elementType="H" id="a26" x3="5.542537" y3="0.73187" z3="0.475329"/>
                  <atom elementType="H" id="a27" x3="5.344332" y3="-0.592445" z3="2.554671"/>
                  <atom elementType="H" id="a28" x3="3.331285" y3="-1.980883" z3="2.935906"/>
                  <atom elementType="H" id="a29" x3="1.517278" y3="-2.010738" z3="1.271363"/>
                  <atom elementType="H" id="a30" x3="-0.760205" y3="2.922736" z3="-1.120408"/>
                  <atom elementType="H" id="a31" x3="-2.675974" y3="4.347137" z3="-1.667366"/>
                  <atom elementType="H" id="a32" x3="-4.98729" y3="3.495681" z3="-1.413921"/>
                  <atom elementType="H" id="a33" x3="-5.346581" y3="1.171531" z3="-0.638213"/>
                  <atom elementType="H" id="a34" x3="-3.435332" y3="-0.292244" z3="-0.171959"/>
                  <atom elementType="H" id="a35" x3="-1.389501" y3="-2.24559" z3="-0.722587"/>
                  <atom elementType="H" id="a36" x3="-1.474124" y3="-3.952751" z3="1.059869"/>
                  <atom elementType="H" id="a37" x3="-1.107198" y3="-3.303677" z3="3.416576"/>
                  <atom elementType="H" id="a38" x3="-0.633484" y3="-0.942272" z3="3.983815"/>
                  <atom elementType="H" id="a39" x3="-0.492465" y3="0.753726" z3="2.181187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C18H16F2N2S">
                  <atomArray count="18 16 2 2 1" elementType="C H F N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.26780639999987</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2S/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5106,-.7687,-1.066;2.5134,-.6649,-.0689;3.6539,.098,-.2946;4.6617,.1291,.6524;4.5511,-.6157,1.8193;3.4247,-1.3928,2.0327;2.402,-1.4126,1.0951;.3945,.3828,-1.4966;-.3599,-.9104,-2.3981;1.2647,1.5163,-.5608;-.8635,.3691,-.3603;-1.9643,1.2031,-.6413;-1.7614,2.5201,-1.0524;-2.8481,3.3287,-1.3447;-4.1428,2.8556,-1.1978;-4.342,1.5544,-.7609;-3.2646,.7261,-.4936;-.9331,-.642,.6269;-1.2114,-1.968,.3063;-1.2633,-2.9219,1.3123;-1.059,-2.5567,2.6353;-.7968,-1.2315,2.9543;-.7237,-.2776,1.9522;1.2014,-1.6934,-1.321;3.7501,.6603,-1.2127;5.5425,.7319,.4753;5.3443,-.5924,2.5547;3.3313,-1.9809,2.9359;1.5173,-2.0107,1.2714;-.7602,2.9227,-1.1204;-2.676,4.3471,-1.6674;-4.9873,3.4957,-1.4139;-5.3466,1.1715,-.6382;-3.4353,-.2922,-.172;-1.3895,-2.2456,-.7226;-1.4741,-3.9528,1.0599;-1.1072,-3.3037,3.4166;-.6335,-.9423,3.9838;-.4925,.7537,2.1812;</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">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</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">0.690000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.310000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.000000</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">1305</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">C18F2H16N2S_sp_orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1804</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2143.2235098800 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-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.027e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.379 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">0.336 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.726 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="1.51056567" y3="-0.76872855" z3="-1.06596879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a2" x3="2.51341001" y3="-0.66489335" z3="-0.06892536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="3.65391753" y3="0.09799441" z3="-0.2946047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="4.66170454" y3="0.12911654" z3="0.65241951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.55108281" y3="-0.61566829" z3="1.81931747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.4247283" y3="-1.39276457" z3="2.03271863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.40201757" y3="-1.41263257" z3="1.09513273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="S" id="a8" x3="0.39449086" y3="0.38284607" z3="-1.49660156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F" id="a9" x3="-0.35986635" y3="-0.91037128" z3="-2.39811895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F" id="a10" x3="1.2646779" y3="1.51632049" z3="-0.56083433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="N" id="a11" x3="-0.86354755" y3="0.36914662" z3="-0.36032212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.96429076" y3="1.20305743" z3="-0.64133119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.76135391" y3="2.52009849" z3="-1.05236971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.84809051" y3="3.32871179" z3="-1.34470833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.14275454" y3="2.85556474" z3="-1.19775616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.34196926" y3="1.55435983" z3="-0.76094181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.26461695" y3="0.72614631" z3="-0.49363784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a18" x3="-0.93308031" y3="-0.64200001" z3="0.62693374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a19" x3="-1.21136849" y3="-1.96801908" z3="0.30634853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.26330095" y3="-2.9219019" z3="1.31228304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.05898456" y3="-2.55669067" z3="2.63534442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a22" x3="-0.79676122" y3="-1.23146963" z3="2.95431523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a23" x3="-0.7236776" y3="-0.27761918" z3="1.9521891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a24" x3="1.20136533" y3="-1.69336918" z3="-1.32101493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="3.75013487" y3="0.6602496" z3="-1.21273763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a26" x3="5.54253711" y3="0.73187043" z3="0.47532865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.34433161" y3="-0.59244495" z3="2.55467088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.33128523" y3="-1.98088322" z3="2.9359063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a29" x3="1.51727844" y3="-2.01073826" z3="1.27136333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a30" x3="-0.76020458" y3="2.92273624" z3="-1.12040794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a31" x3="-2.6759745" y3="4.34713688" z3="-1.66736562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a32" x3="-4.98729028" y3="3.49568081" z3="-1.41392118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a33" x3="-5.34658125" y3="1.17153061" z3="-0.63821258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a34" x3="-3.43533178" y3="-0.29224415" z3="-0.17195927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a35" x3="-1.38950137" y3="-2.24559008" z3="-0.72258651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a36" x3="-1.47412406" y3="-3.95275147" z3="1.05986853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a37" x3="-1.10719772" y3="-3.30367669" z3="3.41657619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a38" x3="-0.63348424" y3="-0.94227215" z3="3.98381486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a39" x3="-0.49246513" y3="0.75372629" z3="2.18118706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H16F2N2S">
                           <atomArray count="18 16 2 2 1" elementType="C H F N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.26780639999987</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2S/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5106,-.7687,-1.066;2.5134,-.6649,-.0689;3.6539,.098,-.2946;4.6617,.1291,.6524;4.5511,-.6157,1.8193;3.4247,-1.3928,2.0327;2.402,-1.4126,1.0951;.3945,.3828,-1.4966;-.3599,-.9104,-2.3981;1.2647,1.5163,-.5608;-.8635,.3691,-.3603;-1.9643,1.2031,-.6413;-1.7614,2.5201,-1.0524;-2.8481,3.3287,-1.3447;-4.1428,2.8556,-1.1978;-4.342,1.5544,-.7609;-3.2646,.7261,-.4936;-.9331,-.642,.6269;-1.2114,-1.968,.3063;-1.2633,-2.9219,1.3123;-1.059,-2.5567,2.6353;-.7968,-1.2315,2.9543;-.7237,-.2776,1.9522;1.2014,-1.6934,-1.321;3.7501,.6602,-1.2127;5.5425,.7319,.4753;5.3443,-.5924,2.5547;3.3313,-1.9809,2.9359;1.5173,-2.0107,1.2714;-.7602,2.9227,-1.1204;-2.676,4.3471,-1.6674;-4.9873,3.4957,-1.4139;-5.3466,1.1715,-.6382;-3.4353,-.2922,-.172;-1.3895,-2.2456,-.7226;-1.4741,-3.9528,1.0599;-1.1072,-3.3037,3.4166;-.6335,-.9423,3.9838;-.4925,.7537,2.1812;</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="7">SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">4800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.510566" y3="-0.768729" z3="-1.065969"/>
                  <atom elementType="C" id="a2" x3="2.51341" y3="-0.664893" z3="-0.068925"/>
                  <atom elementType="C" id="a3" x3="3.653918" y3="0.097994" z3="-0.294605"/>
                  <atom elementType="C" id="a4" x3="4.661705" y3="0.129117" z3="0.65242"/>
                  <atom elementType="C" id="a5" x3="4.551083" y3="-0.615668" z3="1.819317"/>
                  <atom elementType="C" id="a6" x3="3.424728" y3="-1.392765" z3="2.032719"/>
                  <atom elementType="C" id="a7" x3="2.402018" y3="-1.412633" z3="1.095133"/>
                  <atom elementType="S" id="a8" x3="0.394491" y3="0.382846" z3="-1.496602"/>
                  <atom elementType="F" id="a9" x3="-0.359866" y3="-0.910371" z3="-2.398119"/>
                  <atom elementType="F" id="a10" x3="1.264678" y3="1.51632" z3="-0.560834"/>
                  <atom elementType="N" id="a11" x3="-0.863548" y3="0.369147" z3="-0.360322"/>
                  <atom elementType="C" id="a12" x3="-1.964291" y3="1.203057" z3="-0.641331"/>
                  <atom elementType="C" id="a13" x3="-1.761354" y3="2.520098" z3="-1.05237"/>
                  <atom elementType="C" id="a14" x3="-2.848091" y3="3.328712" z3="-1.344708"/>
                  <atom elementType="C" id="a15" x3="-4.142755" y3="2.855565" z3="-1.197756"/>
                  <atom elementType="C" id="a16" x3="-4.341969" y3="1.55436" z3="-0.760942"/>
                  <atom elementType="C" id="a17" x3="-3.264617" y3="0.726146" z3="-0.493638"/>
                  <atom elementType="C" id="a18" x3="-0.93308" y3="-0.6420" z3="0.626934"/>
                  <atom elementType="C" id="a19" x3="-1.211368" y3="-1.968019" z3="0.306349"/>
                  <atom elementType="C" id="a20" x3="-1.263301" y3="-2.921902" z3="1.312283"/>
                  <atom elementType="C" id="a21" x3="-1.058985" y3="-2.556691" z3="2.635344"/>
                  <atom elementType="C" id="a22" x3="-0.796761" y3="-1.23147" z3="2.954315"/>
                  <atom elementType="C" id="a23" x3="-0.723678" y3="-0.277619" z3="1.952189"/>
                  <atom elementType="H" id="a24" x3="1.201365" y3="-1.693369" z3="-1.321015"/>
                  <atom elementType="H" id="a25" x3="3.750135" y3="0.66025" z3="-1.212738"/>
                  <atom elementType="H" id="a26" x3="5.542537" y3="0.73187" z3="0.475329"/>
                  <atom elementType="H" id="a27" x3="5.344332" y3="-0.592445" z3="2.554671"/>
                  <atom elementType="H" id="a28" x3="3.331285" y3="-1.980883" z3="2.935906"/>
                  <atom elementType="H" id="a29" x3="1.517278" y3="-2.010738" z3="1.271363"/>
                  <atom elementType="H" id="a30" x3="-0.760205" y3="2.922736" z3="-1.120408"/>
                  <atom elementType="H" id="a31" x3="-2.675974" y3="4.347137" z3="-1.667366"/>
                  <atom elementType="H" id="a32" x3="-4.98729" y3="3.495681" z3="-1.413921"/>
                  <atom elementType="H" id="a33" x3="-5.346581" y3="1.171531" z3="-0.638213"/>
                  <atom elementType="H" id="a34" x3="-3.435332" y3="-0.292244" z3="-0.171959"/>
                  <atom elementType="H" id="a35" x3="-1.389501" y3="-2.24559" z3="-0.722587"/>
                  <atom elementType="H" id="a36" x3="-1.474124" y3="-3.952751" z3="1.059869"/>
                  <atom elementType="H" id="a37" x3="-1.107198" y3="-3.303677" z3="3.416576"/>
                  <atom elementType="H" id="a38" x3="-0.633484" y3="-0.942272" z3="3.983815"/>
                  <atom elementType="H" id="a39" x3="-0.492465" y3="0.753726" z3="2.181187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C18H16F2N2S">
                  <atomArray count="18 16 2 2 1" elementType="C H F N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.26780639999987</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16F2N2S/c19-23(20,21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,21,4,6,14,16,20,22,3,7,13,17,19,23,2,12,18,9,10,1,11,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nNC3C3C3C3C3C3SFFNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s8;s8;s11;s12;s13;s14;s15;s12s16;s11;s18;s19;s20;s21;s18s22;s1;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:1.5106,-.7687,-1.066;2.5134,-.6649,-.0689;3.6539,.098,-.2946;4.6617,.1291,.6524;4.5511,-.6157,1.8193;3.4247,-1.3928,2.0327;2.402,-1.4126,1.0951;.3945,.3828,-1.4966;-.3599,-.9104,-2.3981;1.2647,1.5163,-.5608;-.8635,.3691,-.3603;-1.9643,1.2031,-.6413;-1.7614,2.5201,-1.0524;-2.8481,3.3287,-1.3447;-4.1428,2.8556,-1.1978;-4.342,1.5544,-.7609;-3.2646,.7261,-.4936;-.9331,-.642,.6269;-1.2114,-1.968,.3063;-1.2633,-2.9219,1.3123;-1.059,-2.5567,2.6353;-.7968,-1.2315,2.9543;-.7237,-.2776,1.9522;1.2014,-1.6934,-1.321;3.7501,.6603,-1.2127;5.5425,.7319,.4753;5.3443,-.5924,2.5547;3.3313,-1.9809,2.9359;1.5173,-2.0107,1.2714;-.7602,2.9227,-1.1204;-2.676,4.3471,-1.6674;-4.9873,3.4957,-1.4139;-5.3466,1.1715,-.6382;-3.4353,-.2922,-.172;-1.3895,-2.2456,-.7226;-1.4741,-3.9528,1.0599;-1.1072,-3.3037,3.4166;-.6335,-.9423,3.9838;-.4925,.7537,2.1812;</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">-1399.91323071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2143.22350988</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3543.13674059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-6179.60639086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2636.46965027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-2797.04072899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1397.12749827</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00199390</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">85.999998725100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">85.999998725100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">171.999997450199</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-48.984918509586</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.263613429690</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-52.248531939276</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1804">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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1803</array>
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83.0195 83.1662 83.2751 83.5318 83.8316 83.9177 84.0041 84.2078 84.4883 84.5453 84.8176 84.8938 85.0652 85.4672 85.6004 85.8926 85.9615 86.0917 86.1930 86.4076 86.7049 86.7821 87.1249 87.1427 87.2147 87.3480 87.6395 87.6724 87.8590 88.1961 88.5241 88.7740 88.8612 89.0867 89.2856 89.4350 89.7352 89.9552 90.0080 90.3811 90.5475 90.7802 91.0059 91.0673 91.1785 91.4938 91.6952 91.8385 91.9578 91.9923 92.2415 92.4995 92.5316 92.6714 93.0195 93.3020 93.7666 93.9302 94.1262 94.3088 94.5085 94.5965 94.8980 95.1123 95.1786 95.5864 96.0086 96.1420 96.2529 96.2934 96.4806 96.8252 96.9673 97.1012 97.2413 97.3554 97.5786 97.6235 97.8139 98.0399 98.1988 98.5387 98.5793 98.6971 98.7468 98.9389 99.0001 99.1961 99.3307 99.5470 99.6864 99.8863 99.9588 100.1483 100.3079 100.4168 100.5929 100.7685 100.8432 101.0302 101.2099 101.2304 101.4153 101.6223 101.9602 101.9826 102.0216 102.2005 102.6044 102.7198 102.9179 102.9652 103.0296 103.3402 103.4837 103.7470 104.0923 104.2128 104.3659 104.4780 104.6522 104.9046 105.0085 105.1221 105.3409 105.4268 105.6970 106.0034 106.2420 106.5209 106.8258 107.1138 107.3425 107.6471 107.9154 108.1818 108.3440 108.7189 109.2554 109.5415 109.7122 109.9967 110.2138 110.3242 110.4632 110.4928 110.7634 110.9020 111.0214 111.2281 111.4660 111.7308 112.1250 112.3678 112.6561 112.9739 113.3439 113.5885 114.0206 114.0914 114.3855 114.8960 115.0499 115.2998 115.6123 115.9785 116.0149 116.4397 116.6642 116.8709 117.1837 117.1959 117.6127 117.8575 118.0713 118.1972 118.3170 118.7605 118.8456 119.0103 119.3433 119.5428 119.6083 119.7457 120.1958 120.6509 120.7539 121.0954 121.4365 122.2124 122.4044 122.4913 122.7171 122.9550 123.6352 124.0854 124.2353 124.4093 124.7397 124.9700 125.8433 126.1745 126.3755 126.8998 126.9712 127.4247 127.8484 128.1670 128.5970 128.7747 129.2332 129.2727 129.6282 130.1127 130.5853 130.6460 131.0511 131.3657 131.6040 131.6472 131.8612 132.7022 132.7856 132.8924 133.5029 133.8377 134.2920 134.4077 134.6448 134.9511 135.3796 135.7015 135.9033 136.1837 136.4434 136.5478 136.7458 136.9902 137.5947 137.6911 138.0028 138.7091 139.0513 139.3653 139.5417 139.9062 139.9921 140.3057 140.4312 140.7183 141.0295 141.2831 141.4559 141.6897 142.1357 142.3476 142.5070 143.0502 143.2238 143.5464 143.6568 143.9070 144.1298 144.2251 144.4139 144.6182 144.9271 145.2554 145.2823 145.4762 145.6419 145.6766 146.0564 146.2342 146.3519 146.3982 146.6960 147.0636 147.2314 147.3087 147.5187 147.7055 148.2133 148.4503 148.6942 148.8489 149.0385 149.3274 149.3968 149.4805 149.6442 149.7906 149.9016 150.1266 150.2545 150.3549 150.4543 150.5669 150.6658 151.0231 151.2748 151.4079 151.5157 152.2000 152.2733 152.5609 152.7309 152.8377 152.9274 153.1205 153.2002 153.2488 153.4009 153.4647 153.6593 153.9802 154.1292 154.3578 154.6348 154.7012 155.0824 155.4884 155.6102 155.7302 155.8574 156.0911 156.2053 156.3778 156.6201 156.6886 156.8581 156.9734 157.0966 157.1778 157.2879 157.3948 157.5315 157.8032 158.1909 158.3816 158.5646 159.0492 159.3129 159.4104 159.6589 159.8868 160.0414 160.1247 160.4000 160.5840 160.6882 160.8761 160.9760 161.1595 161.8059 161.9891 162.1232 162.2023 162.4491 162.7693 162.8898 163.1707 163.4332 163.5741 163.6570 163.8914 164.0921 164.1412 164.4716 164.6309 164.8257 164.8852 164.9256 165.1548 165.3607 165.6437 166.0451 166.2432 166.4078 166.4443 166.6458 166.7439 166.9046 167.1091 167.2196 167.2694 167.4220 167.5678 167.6588 167.8732 168.0277 168.2722 168.3543 168.6419 168.9495 169.0488 169.1470 169.3531 169.3807 169.4362 169.5024 169.6694 169.7413 169.9487 170.0043 170.1606 170.2468 170.2849 170.5190 170.7952 170.8609 170.9873 171.2169 171.4645 171.5369 171.8045 172.0400 172.1126 172.2238 172.3476 172.3997 172.6043 172.7141 172.7972 172.8564 172.9488 173.1106 173.1665 173.3143 173.3519 173.3948 173.4200 173.5832 173.6680 173.6854 173.7681 173.9788 174.1117 174.1755 174.3545 174.4850 174.7285 174.9126 175.1417 175.3833 175.4657 175.6281 175.7459 176.0674 176.1333 176.2203 176.3385 176.4223 176.6723 176.7731 176.8313 176.8999 177.1039 177.1640 177.3382 177.4112 177.5276 177.6525 177.7947 177.9021 177.9946 178.0995 178.1643 178.2370 178.4836 178.5560 178.6392 178.9003 178.9662 179.1077 179.1970 179.4416 179.6388 179.7953 179.8812 180.2468 180.3978 180.6548 180.7890 180.9097 181.0128 181.4017 181.4732 181.5676 181.9224 182.1233 182.2150 182.2941 182.5587 182.7459 182.9351 183.0265 183.1150 183.2667 183.4210 183.6380 183.6871 183.7516 184.2600 184.4686 184.7473 184.7666 185.1049 185.2410 185.3113 185.3925 185.5353 185.7328 185.9777 186.1246 186.3555 186.4838 186.5294 186.7392 186.8113 186.9543 187.1933 187.3083 187.3934 187.5735 187.6103 187.8284 187.9202 187.9777 188.4118 188.4513 188.4776 188.5836 188.7687 188.9413 189.0245 189.0342 189.1768 189.2927 189.4262 189.5487 189.6176 189.7213 189.8135 189.9383 190.0798 190.3536 190.6423 190.7601 191.0842 191.1115 191.2991 191.3522 191.6009 191.7325 191.7963 192.2155 192.4137 192.6873 192.8774 193.0449 193.2153 193.4128 193.6243 194.3054 194.6769 194.9169 195.3229 195.4977 195.6325 195.8212 196.1616 196.3334 196.4506 196.4884 196.6125 196.7045 196.7690 196.8414 197.0301 197.1366 197.3055 197.3965 197.5347 197.9000 198.5023 198.6606 198.9431 199.0976 199.4528 199.7548 199.8431 200.2147 200.2643 200.4534 200.6527 201.0290 201.0308 201.1745 201.3951 201.9214 202.1681 202.4262 202.5772 202.6702 202.8695 202.9121 203.1750 203.8718 204.3803 204.7664 205.1769 205.6617 205.7207 206.1410 206.3580 206.6365 206.6922 206.8142 206.9708 207.0949 207.3638 207.4681 207.7471 207.8858 208.0268 208.4242 208.9856 209.3344 209.4063 209.4954 209.7016 209.9241 210.0500 210.1136 210.2318 210.2866 210.5392 210.6676 210.7656 211.0170 211.1130 211.1952 211.2990 211.4808 211.7346 211.7651 212.0168 212.2211 212.2738 212.3918 212.5505 212.6906 213.0209 213.2246 213.2647 213.4698 214.0286 214.1524 214.2949 214.5494 214.7216 214.8851 215.2173 215.3773 215.9600 216.1692 216.6813 216.8361 216.9738 217.0501 217.2109 217.4600 217.5588 217.7472 217.9925 218.3165 218.3955 218.8653 218.9633 219.1615 219.2997 219.7212 219.7974 220.0738 220.2362 220.4081 220.9788 221.3001 221.3715 221.4773 221.7159 221.9795 222.0797 222.3113 222.4919 222.6431 222.8392 222.9028 223.0451 223.2037 223.3898 223.5878 223.9701 224.5635 224.9180 225.0862 225.3906 225.5992 225.8509 225.8817 226.5558 226.9334 226.9728 227.2718 227.3799 227.5376 227.5896 227.6253 227.6940 227.9331 228.0428 228.3144 228.4627 228.4952 228.6628 228.8079 229.2213 229.2775 229.4774 229.8859 230.1206 230.3063 230.4314 230.7446 230.8148 231.0335 231.1324 231.2232 231.4547 231.6698 231.8349 232.1221 232.2100 232.3482 232.6804 232.7778 233.1664 233.4587 233.6722 233.7833 233.8812 233.9348 234.0201 234.1036 234.2226 234.2708 234.3203 234.4297 234.5562 234.5879 234.6303 234.7345 234.8964 234.9461 235.1242 235.5384 235.6463 235.7511 235.7837 235.8610 236.2454 236.2776 236.4558 236.5201 236.6734 236.8571 236.9167 237.2295 237.3839 237.6980 237.8223 237.8361 238.0815 238.2295 238.4061 238.5557 238.6450 238.7586 238.9859 239.2431 239.5087 239.6819 239.9481 240.5514 240.9046 240.9985 241.2880 241.4537 241.8299 242.2472 242.4142 242.5773 242.6723 243.0395 243.0840 243.2312 243.7438 244.0538 244.3905 244.5343 244.6722 244.7674 245.1046 245.3841 245.5416 245.6628 245.9903 246.4116 246.5594 246.9989 247.0239 247.1530 247.6809 248.1695 248.7410 249.1779 249.8453 250.0630 250.3678 250.5754 250.6997 250.8729 251.0833 251.2472 251.4959 251.8244 251.9710 252.2332 252.5587 253.0614 253.5160 254.8117 254.9563 255.1636 255.7586 256.2058 256.2900 257.4710 257.9269 258.1462 259.2968 259.6778 261.1149 261.7983 263.1259 263.6951 263.8876 264.1932 264.5094 265.3118 266.2113 266.6818 266.7754 267.1912 267.6971 267.8990 268.1071 268.6419 268.8321 270.0134 270.6292 270.6780 270.8976 270.9966 271.3272 271.4441 271.5992 271.8461 271.9028 272.5891 272.7408 272.7846 272.8146 273.0578 273.1770 273.4246 274.5347 274.9251 275.0471 275.1380 275.3626 275.4896 276.0046 276.3920 276.4613 276.5565 276.8069 277.0708 277.3426 277.6919 279.3119 279.7299 279.9088 279.9697 280.1769 280.5100 281.4039 281.9313 282.3754 282.8556 283.3400 283.5262 283.9532 284.4523 284.5351 285.1569 285.3758 285.5856 285.9940 286.1998 286.8837 287.1185 288.6105 289.0539 289.2417 289.6535 289.9274 290.3063 291.3332 291.5365 291.5681 291.6944 292.1327 293.8686 294.4856 296.7423 297.2168 297.3697 297.8322 301.4503 301.7210 301.8887 302.0687 302.2642 303.3169 303.4387 303.6342 304.2177 306.2110 306.5247 306.6206 308.0058 316.7450 320.4536 320.5848 320.6780 320.7738 320.9093 320.9326 320.9622 321.0566 321.2280 321.4319 321.6231 321.6731 321.9196 322.3291 322.4715 322.9169 324.8656 325.7582 326.3248 327.0098 329.1420 329.7904 330.0184 330.5035 331.5692 333.5802 338.0016 338.4847 342.0465 345.5177 351.9073 352.3572 352.9248 355.6049 356.1828 357.1148 360.5877 361.1533 361.2694 368.1168 368.3787 368.4266 409.7000 410.5562 410.8394 410.9950 411.8019 412.6525 413.1481 413.2696 415.2773 416.1246 418.9305 420.9007 421.0685 422.2098 424.8222 434.1691 446.9255 448.0595 448.7764 449.4131 450.7820 452.7850 454.2462 456.5012 457.5019 466.6447 469.0598 693.6082 775.5941 776.3710 781.0725 790.3224 791.0433 793.3614 793.5496 793.8362 794.2356 803.0968 803.1973 803.7399 806.4949 806.7158 806.9198 813.4121 814.0813 815.2507 815.3843 815.6640 821.0579 1055.4442 1056.7724 1502.5425 1506.6782 2324.0974 4038.6950 4039.5524 4044.7106 4053.0538 4053.9211 4056.1149 4056.2274 4056.6522 4057.5549 4064.6725 4064.8245 4065.5393 4068.1481 4068.3306 4068.5922 4077.4664 4077.7064 4077.7655 5418.1981 5419.3404 7818.1369 7823.2219 12364.3308</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C S F F N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.468236 0.248088 -0.070814 -0.104137 -0.118930 -0.134337 -0.044450 1.037121 -0.533672 -0.495135 -0.262373 0.140360 -0.126317 -0.115026 -0.126457 -0.114113 -0.085467 0.250672 -0.143799 -0.135501 -0.135297 -0.113406 -0.086867 0.216899 0.096015 0.093224 0.093772 0.095839 0.102652 0.106111 0.097450 0.087772 0.094367 0.093887 0.137276 0.105978 0.098947 0.102247 0.115653</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C S F F N 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</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.378723 -0.262194 0.078567 0.067835 0.064451 0.065441 0.077169 0.365403 -0.138753 -0.074946 0.231657 -0.250801 0.067856 0.066680 0.058877 0.066949 0.084026 -0.262394 0.075286 0.062740 0.065703 0.071602 0.095786 -0.206775 -0.052367 -0.058921 -0.060292 -0.059927 -0.050019 -0.060241 -0.057281 -0.062393 -0.057936 -0.052658 -0.057781 -0.058417 -0.058712 -0.057672 -0.044270</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C S F F N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.4682 5.7519 6.0708 6.1041 6.1189 6.1343 6.0445 14.9629 9.5337 9.4951 7.2624 5.8596 6.1263 6.1150 6.1265 6.1141 6.0855 5.7493 6.1438 6.1355 6.1353 6.1134 6.0869 0.7831 0.9040 0.9068 0.9062 0.9042 0.8973 0.8939 0.9025 0.9122 0.9056 0.9061 0.8627 0.8940 0.9011 0.8978 0.8843</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 9.0000 9.0000 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 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="39">-0.4682 0.2481 -0.0708 -0.1041 -0.1189 -0.1343 -0.0445 1.0371 -0.5337 -0.4951 -0.2624 0.1404 -0.1263 -0.1150 -0.1265 -0.1141 -0.0855 0.2507 -0.1438 -0.1355 -0.1353 -0.1134 -0.0869 0.2169 0.0960 0.0932 0.0938 0.0958 0.1027 0.1061 0.0975 0.0878 0.0944 0.0939 0.1373 0.1060 0.0989 0.1022 0.1157</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">2.9208 3.5689 3.7464 3.8042 3.8371 3.8297 3.6559 3.5684 0.6819 0.7244 2.7562 3.6906 3.7324 3.8098 3.8451 3.8050 3.6993 3.6135 3.7396 3.8103 3.8297 3.7776 3.7796 1.0152 0.9906 0.9846 0.9848 0.9837 0.9906 1.0082 0.9842 0.9881 0.9819 0.9993 1.0050 0.9832 0.9865 0.9829 0.9934</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">2.9208 3.5689 3.7464 3.8042 3.8371 3.8297 3.6559 3.5684 0.6819 0.7244 2.7562 3.6906 3.7324 3.8098 3.8451 3.8050 3.6993 3.6135 3.7396 3.8103 3.8297 3.7776 3.7796 1.0152 0.9906 0.9846 0.9848 0.9837 0.9906 1.0082 0.9842 0.9881 0.9819 0.9993 1.0050 0.9832 0.9865 0.9829 0.9934</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 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="41">0.8693 1.1056 0.9333 1.3047 1.2909 1.3642 0.9757 1.3487 0.9808 1.3794 0.9827 1.3431 0.9804 0.9647 0.6421 0.6830 0.9942 0.9654 0.8521 1.3244 1.2659 1.3560 0.9761 1.3649 0.9821 1.3655 0.9824 1.3583 0.9791 0.9807 1.2996 1.3275 1.3632 0.9619 1.3741 0.9804 1.3556 0.9827 1.3552 0.9786 0.9687</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 7 0 23 1 2 1 6 2 3 2 24 3 4 3 25 4 5 4 26 5 6 5 27 6 28 7 8 7 9 7 10 10 11 10 17 11 12 11 16 12 13 12 29 13 14 13 30 14 15 14 31 15 16 15 32 16 33 17 18 17 22 18 19 18 34 19 20 19 35 20 21 20 36 21 22 21 37 22 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-1401.997401751</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.038410439</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1402.035812189402</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.36143 2.29701 -0.06442 -3.32444 2.77259 -0.55184 11.79293 -10.77401 1.01892</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.16055</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.94989</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
