<?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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 1 2 2 2 2 3 4 4 4 4 4 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 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.299751"
                        y3="-0.379634"
                        z3="0.075377"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.656498"
                        y3="1.610323"
                        z3="-0.669633"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.698999"
                        y3="0.909573"
                        z3="1.067543"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.327111"
                        y3="-2.152259"
                        z3="-1.397764"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.939942"
                        y3="0.816989"
                        z3="-1.333847"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.763375"
                        y3="-1.938034"
                        z3="-2.176097"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.910978"
                        y3="-0.761358"
                        z3="-3.307875"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.880313"
                        y3="-2.197663"
                        z3="1.944724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.810888"
                        y3="0.43252"
                        z3="0.632121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.337258"
                        y3="0.100865"
                        z3="0.432825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.991932"
                        y3="1.14152"
                        z3="1.979498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.622979"
                        y3="-0.86822"
                        z3="0.628449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.354953"
                        y3="1.341613"
                        z3="-0.468614"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.139931"
                        y3="-0.898851"
                        z3="-0.074184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.612277"
                        y3="-0.565428"
                        z3="0.121788"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.588033"
                        y3="0.591094"
                        z3="-0.633617"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.681184"
                        y3="-0.731889"
                        z3="1.340716"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.248399"
                        y3="0.266947"
                        z3="-0.791147"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.344337"
                        y3="-1.061719"
                        z3="1.193976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.673288"
                        y3="0.418171"
                        z3="-0.233598"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.086618"
                        y3="-1.731757"
                        z3="-1.357924"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.064759"
                        y3="1.142135"
                        z3="1.013181"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.417652"
                        y3="-1.633385"
                        z3="1.055778"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.407005"
                        y3="1.403062"
                        z3="1.32111"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.067738"
                        y3="1.597525"
                        z3="1.868238"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.721807"
                        y3="2.121442"
                        z3="2.464515"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.517793"
                        y3="0.89067"
                        z3="0.449332"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.809787"
                        y3="-2.824904"
                        z3="-2.576965"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.392556"
                        y3="2.324925"
                        z3="3.003809"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.71728"
                        y3="2.587697"
                        z3="3.300575"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.098744"
                        y3="-1.842147"
                        z3="-3.694771"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.264527"
                        y3="-1.098426"
                        z3="-3.09568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.670014"
                        y3="0.520388"
                        z3="2.816524"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.044208"
                        y3="1.385817"
                        z3="2.138479"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.42488"
                        y3="2.073422"
                        z3="2.016557"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.509541"
                        y3="-1.402413"
                        z3="-0.316744"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.323435"
                        y3="-1.542864"
                        z3="1.431655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.684486"
                        y3="-0.650398"
                        z3="0.763126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.839686"
                        y3="2.303125"
                        z3="-0.502189"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.280264"
                        y3="0.883693"
                        z3="-1.456669"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.410846"
                        y3="1.545272"
                        z3="-0.284029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.03895"
                        y3="1.241179"
                        z3="-1.370215"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.216297"
                        y3="-1.13884"
                        z3="2.189351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.715568"
                        y3="0.681263"
                        z3="-1.636871"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.887161"
                        y3="-1.710139"
                        z3="1.930146"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.97264"
                        y3="1.411981"
                        z3="1.642596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.751671"
                        y3="2.322166"
                        z3="2.723736"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.70722"
                        y3="-3.341673"
                        z3="-2.242691"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.09498"
                        y3="-3.575619"
                        z3="-2.916137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.396265"
                        y3="2.682024"
                        z3="3.651509"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.978907"
                        y3="3.149528"
                        z3="4.186513"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.169471"
                        y3="-1.413912"
                        z3="-4.073914"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.549233"
                        y3="-2.415272"
                        z3="-4.516556"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.806093"
                        y3="-0.174728"
                        z3="-2.895928"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.705183"
                        y3="-1.570886"
                        z3="-3.980279"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.414395"
                        y3="-1.769127"
                        z3="-2.244612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C24H24F3NO4">
                  <atomArray count="24 24 3 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.2998,-.3796,.0754;-3.6565,1.6103,-.6696;-4.699,.9096,1.0675;-1.3271,-2.1523,-1.3978;-.9399,.817,-1.3338;.7634,-1.938,-2.1761;-2.911,-.7614,-3.3079;-.8803,-2.1977,1.9447;5.8109,.4325,.6321;4.3373,.1009,.4328;5.9919,1.1415,1.9795;6.623,-.8682,.6284;6.355,1.3416,-.4686;.1399,-.8989,-.0742;1.6123,-.5654,.1218;3.588,.5911,-.6336;3.6812,-.7319,1.3407;2.2484,.2669,-.7911;2.3443,-1.0617,1.194;-.6733,.4182,-.2336;-.0866,-1.7318,-1.3579;-1.0648,1.1421,1.0132;-.4177,-1.6334,1.0558;-2.407,1.4031,1.3211;-.0677,1.5975,1.8682;-2.7218,2.1214,2.4645;-3.5178,.8907,.4493;-1.8098,-2.8249,-2.577;-.3926,2.3249,3.0038;-1.7173,2.5877,3.3006;-2.0987,-1.8421,-3.6948;-4.2645,-1.0984,-3.0957;5.67,.5204,2.8165;7.0442,1.3858,2.1385;5.4249,2.0734,2.0166;6.5095,-1.4024,-.3167;6.3234,-1.5429,1.4317;7.6845,-.6504,.7631;5.8397,2.3031,-.5022;6.2803,.8837,-1.4567;7.4108,1.5453,-.284;4.0389,1.2412,-1.3702;4.2163,-1.1388,2.1894;1.7156,.6813,-1.6369;1.8872,-1.7101,1.9301;.9726,1.412,1.6426;-3.7517,2.3222,2.7237;-2.7072,-3.3417,-2.2427;-1.095,-3.5756,-2.9161;.3963,2.682,3.6515;-1.9789,3.1495,4.1865;-1.1695,-1.4139,-4.0739;-2.5492,-2.4153,-4.5166;-4.8061,-.1747,-2.8959;-4.7052,-1.5709,-3.9803;-4.4144,-1.7691,-2.2446;</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">1832</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">234</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3447.2670268427 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">1</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">4.470e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.409 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">0.382 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.801 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="-3.29975065"
                                 y3="-0.37963374"
                                 z3="0.075377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.65649769"
                                 y3="1.61032285"
                                 z3="-0.66963275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.69899919"
                                 y3="0.90957345"
                                 z3="1.06754285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.32711147"
                                 y3="-2.15225885"
                                 z3="-1.39776441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.93994242"
                                 y3="0.81698863"
                                 z3="-1.33384681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.7633752"
                                 y3="-1.93803402"
                                 z3="-2.17609673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.91097841"
                                 y3="-0.76135805"
                                 z3="-3.30787487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.88031335"
                                 y3="-2.19766312"
                                 z3="1.94472423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.81088814"
                                 y3="0.43252031"
                                 z3="0.6321209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.33725785"
                                 y3="0.10086503"
                                 z3="0.43282512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.99193213"
                                 y3="1.1415196"
                                 z3="1.97949825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.62297867"
                                 y3="-0.86821957"
                                 z3="0.62844898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.35495284"
                                 y3="1.34161271"
                                 z3="-0.46861368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.13993142"
                                 y3="-0.89885085"
                                 z3="-0.07418445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.61227663"
                                 y3="-0.56542799"
                                 z3="0.12178824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.58803253"
                                 y3="0.59109354"
                                 z3="-0.63361717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68118398"
                                 y3="-0.73188869"
                                 z3="1.34071565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.24839925"
                                 y3="0.26694747"
                                 z3="-0.79114693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.34433682"
                                 y3="-1.06171925"
                                 z3="1.19397611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.67328772"
                                 y3="0.41817093"
                                 z3="-0.2335979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.086618"
                                 y3="-1.7317572"
                                 z3="-1.35792362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.06475885"
                                 y3="1.14213537"
                                 z3="1.01318111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.41765194"
                                 y3="-1.63338495"
                                 z3="1.05577805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.40700522"
                                 y3="1.40306209"
                                 z3="1.32111031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.06773845"
                                 y3="1.59752457"
                                 z3="1.86823844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.72180681"
                                 y3="2.12144161"
                                 z3="2.46451497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.51779292"
                                 y3="0.89067034"
                                 z3="0.44933184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.80978716"
                                 y3="-2.82490399"
                                 z3="-2.57696518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.39255608"
                                 y3="2.32492519"
                                 z3="3.00380947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.71727998"
                                 y3="2.58769685"
                                 z3="3.30057494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.09874403"
                                 y3="-1.84214725"
                                 z3="-3.69477114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.26452718"
                                 y3="-1.09842597"
                                 z3="-3.09567964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.67001358"
                                 y3="0.5203878"
                                 z3="2.81652418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.04420772"
                                 y3="1.38581709"
                                 z3="2.13847869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.42488021"
                                 y3="2.07342207"
                                 z3="2.01655695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.50954086"
                                 y3="-1.402413"
                                 z3="-0.31674353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.3234354"
                                 y3="-1.54286439"
                                 z3="1.43165483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.68448628"
                                 y3="-0.65039782"
                                 z3="0.7631259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8396864"
                                 y3="2.30312487"
                                 z3="-0.50218936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.28026415"
                                 y3="0.88369256"
                                 z3="-1.4566694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.41084646"
                                 y3="1.54527155"
                                 z3="-0.28402924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.03895011"
                                 y3="1.24117919"
                                 z3="-1.37021546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.21629659"
                                 y3="-1.13884049"
                                 z3="2.189351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.71556786"
                                 y3="0.68126324"
                                 z3="-1.63687102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.88716103"
                                 y3="-1.71013935"
                                 z3="1.93014603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.97264019"
                                 y3="1.41198075"
                                 z3="1.64259615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.75167063"
                                 y3="2.32216595"
                                 z3="2.72373613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.70721997"
                                 y3="-3.34167331"
                                 z3="-2.24269115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.0949798"
                                 y3="-3.57561914"
                                 z3="-2.91613712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.39626507"
                                 y3="2.68202449"
                                 z3="3.65150882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.97890723"
                                 y3="3.14952791"
                                 z3="4.18651265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.16947093"
                                 y3="-1.41391191"
                                 z3="-4.07391368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.54923299"
                                 y3="-2.4152724"
                                 z3="-4.51655578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.80609328"
                                 y3="-0.17472804"
                                 z3="-2.89592843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.70518288"
                                 y3="-1.57088612"
                                 z3="-3.98027934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.4143951"
                                 y3="-1.76912695"
                                 z3="-2.24461215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H24F3NO4">
                           <atomArray count="24 24 3 1 4" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.25630959999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.2998,-.3796,.0754;-3.6565,1.6103,-.6696;-4.699,.9096,1.0675;-1.3271,-2.1523,-1.3978;-.9399,.817,-1.3338;.7634,-1.938,-2.1761;-2.911,-.7614,-3.3079;-.8803,-2.1977,1.9447;5.8109,.4325,.6321;4.3373,.1009,.4328;5.9919,1.1415,1.9795;6.623,-.8682,.6284;6.355,1.3416,-.4686;.1399,-.8989,-.0742;1.6123,-.5654,.1218;3.588,.5911,-.6336;3.6812,-.7319,1.3407;2.2484,.2669,-.7911;2.3443,-1.0617,1.194;-.6733,.4182,-.2336;-.0866,-1.7318,-1.3579;-1.0648,1.1421,1.0132;-.4177,-1.6334,1.0558;-2.407,1.4031,1.3211;-.0677,1.5975,1.8682;-2.7218,2.1214,2.4645;-3.5178,.8907,.4493;-1.8098,-2.8249,-2.577;-.3926,2.3249,3.0038;-1.7173,2.5877,3.3006;-2.0987,-1.8421,-3.6948;-4.2645,-1.0984,-3.0957;5.67,.5204,2.8165;7.0442,1.3858,2.1385;5.4249,2.0734,2.0166;6.5095,-1.4024,-.3167;6.3234,-1.5429,1.4317;7.6845,-.6504,.7631;5.8397,2.3031,-.5022;6.2803,.8837,-1.4567;7.4108,1.5453,-.284;4.039,1.2412,-1.3702;4.2163,-1.1388,2.1894;1.7156,.6813,-1.6369;1.8872,-1.7101,1.9301;.9726,1.412,1.6426;-3.7517,2.3222,2.7237;-2.7072,-3.3417,-2.2427;-1.095,-3.5756,-2.9161;.3963,2.682,3.6515;-1.9789,3.1495,4.1865;-1.1695,-1.4139,-4.0739;-2.5492,-2.4153,-4.5166;-4.8061,-.1747,-2.8959;-4.7052,-1.5709,-3.9803;-4.4144,-1.7691,-2.2446;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        z3="-0.669633"/>
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                        id="a3"
                        x3="-4.698999"
                        y3="0.909573"
                        z3="1.067543"/>
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                        y3="-2.152259"
                        z3="-1.397764"/>
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                        id="a5"
                        x3="-0.939942"
                        y3="0.816989"
                        z3="-1.333847"/>
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                        x3="0.763375"
                        y3="-1.938034"
                        z3="-2.176097"/>
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                        id="a7"
                        x3="-2.910978"
                        y3="-0.761358"
                        z3="-3.307875"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.880313"
                        y3="-2.197663"
                        z3="1.944724"/>
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                        id="a9"
                        x3="5.810888"
                        y3="0.43252"
                        z3="0.632121"/>
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                        id="a10"
                        x3="4.337258"
                        y3="0.100865"
                        z3="0.432825"/>
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                        id="a11"
                        x3="5.991932"
                        y3="1.14152"
                        z3="1.979498"/>
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                        id="a12"
                        x3="6.622979"
                        y3="-0.86822"
                        z3="0.628449"/>
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                        id="a13"
                        x3="6.354953"
                        y3="1.341613"
                        z3="-0.468614"/>
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                        id="a14"
                        x3="0.139931"
                        y3="-0.898851"
                        z3="-0.074184"/>
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                        id="a15"
                        x3="1.612277"
                        y3="-0.565428"
                        z3="0.121788"/>
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                        id="a16"
                        x3="3.588033"
                        y3="0.591094"
                        z3="-0.633617"/>
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                        id="a17"
                        x3="3.681184"
                        y3="-0.731889"
                        z3="1.340716"/>
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                        id="a18"
                        x3="2.248399"
                        y3="0.266947"
                        z3="-0.791147"/>
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                        id="a19"
                        x3="2.344337"
                        y3="-1.061719"
                        z3="1.193976"/>
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                        id="a20"
                        x3="-0.673288"
                        y3="0.418171"
                        z3="-0.233598"/>
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                        id="a21"
                        x3="-0.086618"
                        y3="-1.731757"
                        z3="-1.357924"/>
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                        id="a22"
                        x3="-1.064759"
                        y3="1.142135"
                        z3="1.013181"/>
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                        id="a23"
                        x3="-0.417652"
                        y3="-1.633385"
                        z3="1.055778"/>
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                        id="a24"
                        x3="-2.407005"
                        y3="1.403062"
                        z3="1.32111"/>
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                        x3="-0.067738"
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                        id="a26"
                        x3="-2.721807"
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                        z3="2.464515"/>
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                        id="a27"
                        x3="-3.517793"
                        y3="0.89067"
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                        x3="-1.809787"
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                        id="a29"
                        x3="-0.392556"
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                        z3="3.003809"/>
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                        x3="-2.098744"
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                        x3="5.670014"
                        y3="0.520388"
                        z3="2.816524"/>
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                        id="a34"
                        x3="7.044208"
                        y3="1.385817"
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                        x3="5.42488"
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                        x3="6.509541"
                        y3="-1.402413"
                        z3="-0.316744"/>
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                        id="a37"
                        x3="6.323435"
                        y3="-1.542864"
                        z3="1.431655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.684486"
                        y3="-0.650398"
                        z3="0.763126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.839686"
                        y3="2.303125"
                        z3="-0.502189"/>
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                        id="a40"
                        x3="6.280264"
                        y3="0.883693"
                        z3="-1.456669"/>
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                        id="a41"
                        x3="7.410846"
                        y3="1.545272"
                        z3="-0.284029"/>
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                        id="a42"
                        x3="4.03895"
                        y3="1.241179"
                        z3="-1.370215"/>
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                        id="a43"
                        x3="4.216297"
                        y3="-1.13884"
                        z3="2.189351"/>
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                        id="a44"
                        x3="1.715568"
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                        z3="-1.636871"/>
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                        x3="1.887161"
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                        id="a46"
                        x3="0.97264"
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                        z3="1.642596"/>
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                        z3="2.723736"/>
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                        id="a48"
                        x3="-2.70722"
                        y3="-3.341673"
                        z3="-2.242691"/>
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                        id="a49"
                        x3="-1.09498"
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                        id="a50"
                        x3="0.396265"
                        y3="2.682024"
                        z3="3.651509"/>
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                        id="a51"
                        x3="-1.978907"
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                        id="a52"
                        x3="-1.169471"
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                        z3="-4.073914"/>
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                        id="a53"
                        x3="-2.549233"
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                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C24H24F3NO4">
                  <atomArray count="24 24 3 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.2998,-.3796,.0754;-3.6565,1.6103,-.6696;-4.699,.9096,1.0675;-1.3271,-2.1523,-1.3978;-.9399,.817,-1.3338;.7634,-1.938,-2.1761;-2.911,-.7614,-3.3079;-.8803,-2.1977,1.9447;5.8109,.4325,.6321;4.3373,.1009,.4328;5.9919,1.1415,1.9795;6.623,-.8682,.6284;6.355,1.3416,-.4686;.1399,-.8989,-.0742;1.6123,-.5654,.1218;3.588,.5911,-.6336;3.6812,-.7319,1.3407;2.2484,.2669,-.7911;2.3443,-1.0617,1.194;-.6733,.4182,-.2336;-.0866,-1.7318,-1.3579;-1.0648,1.1421,1.0132;-.4177,-1.6334,1.0558;-2.407,1.4031,1.3211;-.0677,1.5975,1.8682;-2.7218,2.1214,2.4645;-3.5178,.8907,.4493;-1.8098,-2.8249,-2.577;-.3926,2.3249,3.0038;-1.7173,2.5877,3.3006;-2.0987,-1.8421,-3.6948;-4.2645,-1.0984,-3.0957;5.67,.5204,2.8165;7.0442,1.3858,2.1385;5.4249,2.0734,2.0166;6.5095,-1.4024,-.3167;6.3234,-1.5429,1.4317;7.6845,-.6504,.7631;5.8397,2.3031,-.5022;6.2803,.8837,-1.4567;7.4108,1.5453,-.284;4.0389,1.2412,-1.3702;4.2163,-1.1388,2.1894;1.7156,.6813,-1.6369;1.8872,-1.7101,1.9301;.9726,1.412,1.6426;-3.7517,2.3222,2.7237;-2.7072,-3.3417,-2.2427;-1.095,-3.5756,-2.9161;.3963,2.682,3.6515;-1.9789,3.1495,4.1865;-1.1695,-1.4139,-4.0739;-2.5492,-2.4153,-4.5166;-4.8061,-.1747,-2.8959;-4.7052,-1.5709,-3.9803;-4.4144,-1.7691,-2.2446;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3277</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2939.9135</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1651.5562</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1584.34705527</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3447.26702684</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5031.61408211</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9026.44011699</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3994.82603488</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04783962</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3162.22955643</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1577.88250117</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00409698</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.999930946308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.999930946308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">233.999861892616</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.958775418940</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1328">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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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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635.7687 636.1693 636.8685 637.0993 637.8433 638.8271 639.2357 640.4290 643.7814 644.6709 646.2593 646.6885 648.7350 652.1182 658.5720 658.9399 880.6321 1200.2162 1203.4987 1205.9663 1212.0142 1559.2413 1561.9461 1568.8010</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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.181480 -0.179593 -0.174662 -0.258991 -0.333832 -0.405573 -0.404926 -0.060721 0.333936 -0.124921 -0.332132 -0.330851 -0.360854 0.870460 -0.229539 -0.152009 -0.134318 -0.170917 -0.204786 0.221504 0.334829 0.057728 -0.419622 -0.226721 -0.171724 -0.052156 0.553569 -0.031038 -0.119108 -0.148352 0.030988 -0.129650 0.098856 0.098561 0.103463 0.103837 0.098059 0.098457 0.102171 0.102756 0.101334 0.151598 0.146960 0.149706 0.135704 0.164469 0.149154 0.132520 0.119919 0.164825 0.167587 0.111938 0.105888 0.116793 0.111592 0.099311</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">9.1815 9.1796 9.1747 8.2590 8.3338 8.4056 8.4049 7.0607 5.6661 6.1249 6.3321 6.3309 6.3609 5.1295 6.2295 6.1520 6.1343 6.1709 6.2048 5.7785 5.6652 5.9423 6.4196 6.2267 6.1717 6.0522 5.4464 6.0310 6.1191 6.1484 5.9690 6.1296 0.9011 0.9014 0.8965 0.8962 0.9019 0.9015 0.8978 0.8972 0.8987 0.8484 0.8530 0.8503 0.8643 0.8355 0.8508 0.8675 0.8801 0.8352 0.8324 0.8881 0.8941 0.8832 0.8884 0.9007</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">9.0000 9.0000 9.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="56">-0.1815 -0.1796 -0.1747 -0.2590 -0.3338 -0.4056 -0.4049 -0.0607 0.3339 -0.1249 -0.3321 -0.3309 -0.3609 0.8705 -0.2295 -0.1520 -0.1343 -0.1709 -0.2048 0.2215 0.3348 0.0577 -0.4196 -0.2267 -0.1717 -0.0522 0.5536 -0.0310 -0.1191 -0.1484 0.0310 -0.1296 0.0989 0.0986 0.1035 0.1038 0.0981 0.0985 0.1022 0.1028 0.1013 0.1516 0.1470 0.1497 0.1357 0.1645 0.1492 0.1325 0.1199 0.1648 0.1676 0.1119 0.1059 0.1168 0.1116 0.0993</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.1179 1.1176 1.1336 2.1646 2.1056 2.0960 1.8758 3.1092 3.6402 3.8249 3.9192 3.9191 3.9289 3.0860 3.7193 3.9374 4.0002 4.0038 4.0011 3.7670 4.2610 3.4488 4.1759 3.9190 3.9283 3.8693 4.4132 3.8235 3.9268 3.9193 3.8702 3.8925 1.0036 1.0028 1.0035 1.0028 1.0039 1.0028 1.0006 1.0006 1.0062 0.9962 1.0011 1.0198 1.0180 0.9945 1.0059 0.9896 1.0149 0.9900 0.9873 1.0099 1.0026 0.9936 0.9959 0.9853</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.1179 1.1176 1.1336 2.1646 2.1056 2.0960 1.8758 3.1092 3.6402 3.8249 3.9192 3.9191 3.9289 3.0860 3.7193 3.9374 4.0002 4.0038 4.0011 3.7670 4.2610 3.4488 4.1759 3.9190 3.9283 3.8693 4.4132 3.8235 3.9268 3.9193 3.8702 3.8925 1.0036 1.0028 1.0035 1.0028 1.0039 1.0028 1.0006 1.0006 1.0062 0.9962 1.0011 1.0198 1.0180 0.9945 1.0059 0.9896 1.0149 0.9900 0.9873 1.0099 1.0026 0.9936 0.9959 0.9853</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="57">1.0779 1.1189 1.1538 1.2457 0.8456 1.9833 1.9503 0.9357 0.9188 3.0297 0.9501 0.9059 0.9105 0.8990 1.3470 1.3668 0.9886 0.9909 0.9902 0.9905 0.9886 0.9908 0.9967 0.9980 0.9959 0.8360 0.7421 0.8147 0.8312 1.3175 1.3089 1.5191 0.9646 1.5424 0.9684 0.9783 0.9759 0.7784 1.3016 1.3449 1.4384 1.0461 1.4260 0.9747 1.3818 0.9738 0.9385 0.9785 0.9925 1.4226 0.9824 0.9786 0.9844 0.9915 0.9815 0.9809 0.9791</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 26 1 26 2 26 3 20 3 27 4 19 5 20 6 30 6 31 7 22 8 9 8 10 8 11 8 12 9 15 9 16 10 32 10 33 10 34 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 19 13 20 13 22 14 17 14 18 15 17 15 41 16 18 16 42 17 43 18 44 19 21 21 23 21 24 23 25 23 26 24 28 24 45 25 29 25 46 27 30 27 47 27 48 28 29 28 49 29 50 30 51 30 52 31 53 31 54 31 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.033621098</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1584.380676363517</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">52.30398 -51.16231 1.14167 -1.73709 2.33656 0.59947 -3.15711 4.23490 1.07779</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.68060</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.27174</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
