<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210141</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.77613"
                        y3="4.36316"
                        z3="-0.09208"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.79566"
                        y3="3.70772"
                        z3="1.65677"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.85721"
                        y3="3.32075"
                        z3="1.38913"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.38362"
                        y3="-2.46289"
                        z3="-1.51948"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.5178"
                        y3="-2.20277"
                        z3="0.7476"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.91291"
                        y3="-2.71308"
                        z3="0.82135"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.8765"
                        y3="-1.5922"
                        z3="1.27302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.94004"
                        y3="-0.39778"
                        z3="0.36202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.96928"
                        y3="-3.89257"
                        z3="1.79757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.24953"
                        y3="0.85409"
                        z3="0.91673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73557"
                        y3="-0.50144"
                        z3="-1.0231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.35257"
                        y3="1.98248"
                        z3="0.09177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83832"
                        y3="0.62751"
                        z3="-1.83734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14876"
                        y3="1.8761"
                        z3="-1.2884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6842"
                        y3="3.30439"
                        z3="0.72957"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.15003"
                        y3="-2.11027"
                        z3="-0.47651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.48583"
                        y3="-1.58653"
                        z3="-0.38309"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.93544"
                        y3="-0.63912"
                        z3="-0.34415"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6121"
                        y3="-1.14965"
                        z3="-0.36609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.38945"
                        y3="0.10132"
                        z3="0.76336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.79232"
                        y3="-0.87417"
                        z3="-1.43597"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.69363"
                        y3="0.59979"
                        z3="0.7733"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.09448"
                        y3="-0.37076"
                        z3="-1.4130"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.54553"
                        y3="0.36464"
                        z3="-0.31154"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2070"
                        y3="-3.06809"
                        z3="-0.20873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.90076"
                        y3="-2.02096"
                        z3="1.35639"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61484"
                        y3="-1.27293"
                        z3="2.30352"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.26995"
                        y3="-4.68516"
                        z3="1.4975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.71294"
                        y3="-3.6072"
                        z3="2.82333"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.96967"
                        y3="-4.34035"
                        z3="1.82102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.41017"
                        y3="0.94584"
                        z3="1.99163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.09338"
                        y3="-1.87535"
                        z3="1.60774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.47046"
                        y3="-1.46585"
                        z3="-1.47395"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.67012"
                        y3="0.53504"
                        z3="-2.91138"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.22449"
                        y3="2.74512"
                        z3="-1.9420"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.72367"
                        y3="0.2852"
                        z3="1.60578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.43598"
                        y3="-1.44605"
                        z3="-2.2935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.04781"
                        y3="1.17455"
                        z3="1.62858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.75999"
                        y3="-0.5511"
                        z3="-2.25692"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.5624"
                        y3="0.75611"
                        z3="-0.29886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 19 H 16 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18652.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000210141.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210141</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 17 18 18 18 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">15 15 15 16 6 16 32 7 9 25 8 26 27 10 11 28 29 30 12 31 13 33 14 15 14 34 35 17 19 19 20 21 22 36 23 37 24 38 24 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3433 1.3461 1.3458 1.2235 1.4873 1.3975 1.0135 1.5456 1.5321 1.1285 1.5035 1.1135 1.1101 1.4038 1.404 1.0988 1.0951 1.0963 1.4016 1.0907 1.3957 1.0971 1.3992 1.5047 1.3988 1.0911 1.09 1.4378 1.2082 1.4186 1.4075 1.4077 1.3962 1.0894 1.3963 1.0906 1.3993 1.0896 1.3991 1.0898 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 6 16 5 5 5 7 7 9 6 6 6 8 8 26 7 7 10 6 6 6 28 28 29 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 3 4 4 5 19 19 20 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">16 32 32 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 31 31 13 33 33 14 15 15 14 34 34 13 35 35 2 3 12 3 12 12 5 17 17 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">120.956 117.4875 121.4595 110.5149 109.2832 107.8851 110.436 109.415 109.2576 115.1755 108.4275 109.4448 108.2029 110.1176 104.9549 118.5757 122.2064 119.196 110.9711 112.8043 111.2017 107.1441 106.9779 107.4573 120.104 119.7961 120.1 120.3384 120.366 119.2804 120.5753 118.2934 121.1312 120.6232 119.629 119.7472 119.1629 121.3821 119.4548 103.3162 103.3284 116.6304 103.5396 114.1869 114.2364 121.2778 124.4432 114.2771 120.16 119.7203 120.1197 119.6516 120.0104 120.3378 119.652 119.903 120.4449 120.2101 119.8364 119.9535 120.2063 119.8095 119.9842 120.1603 119.9171 119.9226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">16 17 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">17 19 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">19 18 19 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3639</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0757</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9085</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1198</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 16 16 32 32 32 6 6 32 32 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 26 26 27 27 7 7 11 11 7 7 10 10 8 8 31 31 8 8 33 33 10 10 15 15 10 10 10 14 14 14 11 11 34 34 4 4 5 5 19 19 21 21 19 19 20 20 18 18 36 36 18 18 37 37 20 20 38 38 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">7 9 25 7 9 25 4 17 4 17 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 10 11 10 11 10 11 12 31 12 31 13 33 13 33 14 15 14 15 14 34 14 34 13 35 13 35 1 2 3 1 2 3 12 35 12 35 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">113.9181 -124.3547 -5.6651 -62.552 59.1752 177.8648 1.0532 -179.4226 177.3819 -3.0939 -60.914 177.7243 63.7651 178.0415 56.6797 -57.2795 57.7423 -63.6194 -177.5786 56.9061 -63.3329 175.8596 178.6809 58.4419 -62.3657 -60.9256 178.8354 58.0278 151.156 -30.5634 -87.3605 90.92 26.829 -154.8904 178.2866 -1.6757 -0.0468 179.9909 -178.3079 3.119 -0.0376 -178.6107 0.0238 179.9124 179.986 -0.1254 0.1466 -179.565 178.7352 -0.9765 0.0832 179.9285 -179.8022 0.0431 179.9303 -59.5612 59.3629 -0.1817 120.3268 -120.7491 -0.1683 179.9833 179.543 -0.3054 -161.6815 17.8681 18.7333 -161.7171 179.947 0.1099 0.0565 -179.7807 -179.9863 -0.057 -0.0952 179.8341 0.0149 -179.9175 179.8515 -0.0809 0.0628 179.9932 -179.8661 0.0643 -0.0475 -179.9854 179.8849 -0.0531 0.0083 179.9462 -179.922 0.016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12386 LenP2D= 38425.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 272 RedAO= T EigKep= 7.66D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 213</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00052 0.00059 0.00306 0.00454 0.00627 0.00913 0.01107 0.01415 0.01518 0.01597 0.01817 0.02009 0.02042 0.02056 0.02060 0.02072 0.02081 0.02098 0.02100 0.02102 0.02111 0.02119 0.02121 0.02123 0.02131 0.02234 0.02782 0.03690 0.03810 0.03927 0.04989 0.05410 0.05493 0.05498 0.05597 0.06249 0.06842 0.08659 0.09926 0.10228 0.10776 0.13462 0.15096 0.15937 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16010 0.16047 0.16083 0.16119 0.17460 0.18434 0.21976 0.21990 0.22011 0.22117 0.22677 0.23233 0.23500 0.23637 0.24490 0.24658 0.24948 0.25028 0.25348 0.25920 0.27464 0.28037 0.29849 0.31064 0.31291 0.32278 0.32587 0.33670 0.33819 0.34106 0.34116 0.34311 0.34692 0.34742 0.34766 0.34840 0.34843 0.34856 0.34873 0.34997 0.36757 0.37880 0.40262 0.41196 0.41588 0.41706 0.42179 0.42846 0.44646 0.44958 0.45074 0.45389 0.45502 0.45789 0.45896 0.46158 0.46244 0.47264 0.51139 0.55023 0.56550 0.90221 1.01972</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62033629D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161151 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.66815 2.69630 2.69277 2.41082 2.78962 2.62609 1.93282 2.93248 2.92115 2.08721 2.88330 2.09712 2.09623 2.67293 2.68446 2.08480 2.09191 2.08848 2.67331 2.07238 2.66838 2.07029 2.66888 2.83429 2.66630 2.06870 2.06688 2.74617 2.34112 2.70775 2.69468 2.69573 2.66329 2.06925 2.66288 2.06887 2.67463 2.06984 2.67476 2.06975 2.07007 2.14222 2.07582 2.06476 1.94925 1.93001 1.83357 1.93423 1.91739 1.89618 2.03538 1.86531 1.90201 1.90176 1.90641 1.84322 2.07546 2.14183 2.06518 1.92782 1.94222 1.93024 1.89056 1.88974 1.88160 2.10805 2.08950 2.08564 2.10652 2.10201 2.07448 2.10622 2.06641 2.11050 2.10789 2.08578 2.08949 2.07249 2.10015 2.11054 1.85220 1.85499 1.98124 1.83054 1.96631 1.96701 2.14312 2.13839 2.00167 2.10867 2.09537 2.07915 2.09868 2.08154 2.10296 2.09842 2.07912 2.10565 2.09913 2.09000 2.09406 2.09931 2.08931 2.09456 2.09168 2.09561 2.09590 3.16658 3.14543 3.03747 3.13716 2.10840 -2.01208 0.03065 -1.06347 1.09923 -3.14122 -0.04292 3.10139 3.12878 -0.01011 -0.98947 -3.12106 1.17802 3.13339 1.00180 -0.98231 1.03785 -1.09374 -3.07785 1.00029 -1.10028 3.09201 -3.11158 1.07104 -1.01986 -1.00342 -3.10399 1.08829 2.68852 -0.49455 -1.48225 1.61786 0.52328 -2.65979 3.09353 -0.04447 -0.00841 3.13677 -3.09255 0.06996 0.00779 -3.11288 0.00322 3.13312 3.14123 -0.01206 -0.00194 -3.13546 3.11906 -0.01447 0.00278 3.13974 -3.12682 0.01013 3.09048 -1.08686 0.98043 -0.06283 2.04301 -2.17288 -0.00340 -3.14033 3.13010 -0.00682 -3.08096 0.05692 0.05599 -3.08931 3.14110 0.00135 0.00020 -3.13955 3.14138 -0.00029 -0.00090 3.14061 0.00074 -3.14027 3.14047 -0.00054 0.00067 3.14151 -3.14085 0.00000 -0.00098 3.14156 3.14003 -0.00062 0.00027 3.14092 -3.14057 0.00008</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.66792 2.69642 2.69273 2.41097 2.78971 2.62602 1.93283 2.93241 2.92113 2.08721 2.88335 2.09711 2.09623 2.67292 2.68447 2.08480 2.09191 2.08848 2.67329 2.07239 2.66838 2.07029 2.66886 2.83434 2.66631 2.06870 2.06689 2.74611 2.34114 2.70775 2.69465 2.69576 2.66330 2.06925 2.66286 2.06887 2.67462 2.06984 2.67477 2.06975 2.07007 2.14218 2.07577 2.06486 1.94918 1.92997 1.83353 1.93434 1.91743 1.89617 2.03536 1.86534 1.90206 1.90174 1.90638 1.84321 2.07543 2.14185 2.06519 1.92780 1.94222 1.93028 1.89054 1.88974 1.88160 2.10804 2.08951 2.08563 2.10651 2.10202 2.07447 2.10623 2.06645 2.11044 2.10789 2.08580 2.08947 2.07248 2.10019 2.11050 1.85218 1.85513 1.98125 1.83052 1.96628 1.96692 2.14306 2.13832 2.00180 2.10876 2.09528 2.07915 2.09868 2.08155 2.10295 2.09841 2.07911 2.10566 2.09913 2.08999 2.09406 2.09931 2.08932 2.09456 2.09168 2.09560 2.09590 3.16660 3.14541 3.03739 3.13727 2.10874 -2.01168 0.03100 -1.06289 1.09987 -3.14064 -0.04291 3.10149 3.12855 -0.01025 -0.98942 -3.12100 1.17805 3.13346 1.00188 -0.98226 1.03783 -1.09375 -3.07788 1.00043 -1.10010 3.09216 -3.11148 1.07118 -1.01975 -1.00321 -3.10374 1.08852 2.68910 -0.49395 -1.48166 1.61848 0.52383 -2.65922 3.09360 -0.04432 -0.00838 3.13689 -3.09262 0.06981 0.00775 -3.11301 0.00325 3.13270 3.14117 -0.01257 -0.00197 -3.13551 3.11911 -0.01443 0.00268 3.13980 -3.12646 0.01066 3.08710 -1.09028 0.97691 -0.06667 2.03914 -2.17686 -0.00330 -3.14040 3.13022 -0.00687 -3.07940 0.05857 0.05747 -3.08775 3.14114 0.00141 0.00011 -3.13962 3.14133 -0.00037 -0.00082 3.14066 0.00078 -3.14023 3.14049 -0.00052 0.00064 3.14148 -3.14085 0.00000 -0.00097 3.14154 3.14004 -0.00063 0.00026 3.14094 -3.14058 0.00009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000087 0.000010 0.008141 0.001612</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.916977e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 17 18 18 18 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">15 15 15 16 6 16 32 7 9 25 8 26 27 10 11 28 29 30 12 31 13 33 14 15 14 34 35 17 19 19 20 21 22 36 23 37 24 38 24 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4119 1.4268 1.425 1.2758 1.4762 1.3897 1.0228 1.5518 1.5458 1.1045 1.5258 1.1097 1.1093 1.4145 1.4206 1.1032 1.107 1.1052 1.4147 1.0967 1.412 1.0956 1.4123 1.4998 1.4109 1.0947 1.0937 1.4532 1.2389 1.4329 1.426 1.4265 1.4094 1.095 1.4091 1.0948 1.4154 1.0953 1.4154 1.0953 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 6 16 5 5 5 7 7 9 6 6 6 8 8 26 7 7 10 6 6 6 28 28 29 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 3 4 4 5 19 19 20 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">16 32 32 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 31 31 13 33 33 14 15 15 14 34 34 13 35 35 2 3 12 3 12 12 5 17 17 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">122.7402 118.9357 118.3022 111.684 110.5815 105.0558 110.8231 109.8582 108.6429 116.6186 106.8743 108.9772 108.963 109.229 105.6088 118.9149 122.7177 118.3262 110.4557 111.2811 110.5948 108.3212 108.2741 107.8075 120.7821 119.7194 119.4982 120.6945 120.4362 118.8587 120.6773 118.3964 120.9228 120.7732 119.5064 119.7187 118.7448 120.3296 120.9251 106.1231 106.2828 113.5167 104.882 112.6615 112.7012 122.7917 122.5206 114.6875 120.8178 120.0559 119.1263 120.2456 119.2636 120.4906 120.2305 119.1247 120.6448 120.2713 119.7481 119.9805 120.2819 119.7088 120.0093 119.8444 120.0693 120.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">16 17 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">17 19 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">19 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4316</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2199</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.034</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">16 16 16 32 32 32 6 6 32 32 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 26 26 27 27 7 7 11 11 7 7 10 10 8 8 31 31 8 8 33 33 10 10 15 15 10 10 10 14 14 14 11 11 34 34 4 4 5 5 19 19 21 21 19 19 20 20 18 18 36 36 18 18 37 37 20 20 38 38 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">7 9 25 7 9 25 4 17 4 17 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 10 11 10 11 10 11 12 31 12 31 13 33 13 33 14 15 14 15 14 34 14 34 13 35 13 35 1 2 3 1 2 3 12 35 12 35 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">120.8025 -115.2835 1.7562 -60.9325 62.9814 -179.9788 -2.459 177.6963 179.2656 -0.5791 -56.6924 -178.8235 67.4954 179.5299 57.3988 -56.2824 59.4642 -62.6669 -176.348 57.3124 -63.0414 177.1589 -178.2802 61.3661 -58.4337 -57.4919 -177.8456 62.3546 154.041 -28.3357 -84.9266 92.6967 29.9819 -152.3948 177.2463 -2.5482 -0.4821 179.7234 -177.1903 4.0083 0.4462 -178.3551 0.1842 179.5144 179.9791 -0.6907 -0.1111 -179.6488 178.7089 -0.8288 0.1594 179.8936 -179.1537 0.5805 177.0715 -62.2726 56.1746 -3.6001 117.0558 -124.497 -0.195 -179.9277 179.3417 -0.3909 -176.526 3.2615 3.2081 -177.0044 179.9718 0.0771 0.0116 -179.8832 179.9877 -0.0166 -0.0517 179.9439 0.0421 -179.9245 179.9356 -0.031 0.0382 179.9955 -179.9573 0.0 -0.056 179.9982 179.9105 -0.0353 0.0157 179.9615 -179.9414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.776128"
                                 y3="4.363163"
                                 z3="-0.092082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.795663"
                                 y3="3.707717"
                                 z3="1.656768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.857206"
                                 y3="3.320748"
                                 z3="1.38913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.383623"
                                 y3="-2.462888"
                                 z3="-1.519478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.517797"
                                 y3="-2.202771"
                                 z3="0.747603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.912914"
                                 y3="-2.713078"
                                 z3="0.821352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.876496"
                                 y3="-1.592203"
                                 z3="1.273022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.940036"
                                 y3="-0.397783"
                                 z3="0.362017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.969283"
                                 y3="-3.892573"
                                 z3="1.797568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.249526"
                                 y3="0.854087"
                                 z3="0.916734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.73557"
                                 y3="-0.501442"
                                 z3="-1.023102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.352566"
                                 y3="1.98248"
                                 z3="0.091771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.838319"
                                 y3="0.627507"
                                 z3="-1.83734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.148759"
                                 y3="1.876096"
                                 z3="-1.288396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.684202"
                                 y3="3.304387"
                                 z3="0.729568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.150026"
                                 y3="-2.110273"
                                 z3="-0.476511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.485825"
                                 y3="-1.586525"
                                 z3="-0.383086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.935442"
                                 y3="-0.639115"
                                 z3="-0.344149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.612097"
                                 y3="-1.149648"
                                 z3="-0.366086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.389451"
                                 y3="0.101318"
                                 z3="0.763363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.792323"
                                 y3="-0.874165"
                                 z3="-1.435968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.693631"
                                 y3="0.599786"
                                 z3="0.773304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.09448"
                                 y3="-0.370756"
                                 z3="-1.413002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.545533"
                                 y3="0.36464"
                                 z3="-0.311537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.207004"
                                 y3="-3.068092"
                                 z3="-0.208728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.900756"
                                 y3="-2.020965"
                                 z3="1.356389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.614837"
                                 y3="-1.272934"
                                 z3="2.303521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.269951"
                                 y3="-4.685158"
                                 z3="1.497502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.71294"
                                 y3="-3.607204"
                                 z3="2.823329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.96967"
                                 y3="-4.340355"
                                 z3="1.82102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.410169"
                                 y3="0.945838"
                                 z3="1.991626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.093382"
                                 y3="-1.875353"
                                 z3="1.607744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.470455"
                                 y3="-1.46585"
                                 z3="-1.473946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.67012"
                                 y3="0.535042"
                                 z3="-2.911383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.224491"
                                 y3="2.745117"
                                 z3="-1.942002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.723674"
                                 y3="0.2852"
                                 z3="1.605775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.435982"
                                 y3="-1.446051"
                                 z3="-2.293504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.047812"
                                 y3="1.174549"
                                 z3="1.628577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.75999"
                                 y3="-0.551102"
                                 z3="-2.256923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.562395"
                                 y3="0.756108"
                                 z3="-0.298861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.109359 0.000000 2.109348 2.114553 0.000000 7.755097 7.347302 7.869142 0.000000 7.377891 6.399150 7.053459 2.285896 0.000000 7.374220 6.534812 6.737825 2.807278 1.487348 0.000000 6.175697 5.314409 5.298470 3.843249 2.492452 1.545593 0.000000 4.855086 4.307244 4.307897 3.786810 3.045308 2.574210 1.503531 0.000000 8.659829 7.646381 7.780676 3.944757 2.462655 1.532117 2.527822 3.900862 0.000000 3.688988 2.982758 2.981981 5.015063 4.103088 3.810551 2.500085 1.403807 4.994564 0.000000 5.061022 4.990224 4.992929 3.102469 3.308842 2.995014 2.545939 1.403961 4.476957 2.421688 0.000000 2.425048 2.394953 2.395421 5.583193 5.097289 4.965194 3.794780 2.430816 6.272118 1.401589 2.791683 0.000000 4.228538 4.658144 4.662570 3.959433 4.480762 4.368584 3.821377 2.428732 5.865058 2.793806 1.395732 2.412855 0.000000 2.830241 3.486187 3.489263 5.150355 5.263498 5.199891 4.320195 2.817438 6.647697 2.432541 2.427714 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2810232 0.1018082 0.0839972</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6372</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.7926 -152.0779 -130.1236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.3064 -0.2103 -11.8269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5387 -16.7465 5.2078 -19.3064 -0.2103 -11.8269</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-298.8921 -37.2972 -22.5491 -57.9645 -35.1589 -43.5066 -40.1567 9.4505 -6.5919 -45.7150</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10015.1450 -4198.8968 -1128.6674 -1354.5663 -346.4153 -1137.7081 -159.0947 -472.7025 -75.3773 -2677.7061 -1861.6123 -888.8325 -5.7969 -214.4740 -282.5710</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.210834"
                                 y3="4.363042"
                                 z3="-0.209634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.159365"
                                 y3="3.781106"
                                 z3="1.714946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="5.304892"
                                 y3="3.156957"
                                 z3="1.371702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.226614"
                                 y3="-2.670183"
                                 z3="-1.48422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.530642"
                                 y3="-2.126731"
                                 z3="0.772166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.900674"
                                 y3="-2.668609"
                                 z3="0.864631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.92595"
                                 y3="-1.571564"
                                 z3="1.25628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.345234"
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                                 y3="-3.849449"
                                 z3="1.860875">
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                                 z3="0.893291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.392128"
                                 z3="-1.03113">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.028005"
                                 z3="0.076466">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.804238"
                                 y3="0.755681"
                                 z3="-1.842485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.261551"
                                 y3="1.974618"
                                 z3="-1.298585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="4.051683"
                                 y3="3.303074"
                                 z3="0.709423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 z3="-0.393517">
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                                 x3="-4.855494"
                                 y3="-0.838357"
                                 z3="-1.504587">
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                              </property>
                           </atom>
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                                 z3="0.786301">
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                              </property>
                           </atom>
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                                 y3="-3.049967"
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                                 y3="-2.057187"
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                                 y3="-4.639119"
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                                 x3="1.692805"
                                 y3="-3.521759"
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                                 x3="2.965937"
                                 y3="-4.287822"
                                 z3="1.892326">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.697922"
                                 y3="0.943939"
                                 z3="1.958603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.104811"
                                 y3="-1.713119"
                                 z3="1.605067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.291473"
                                 y3="-1.316527"
                                 z3="-1.481342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.543058"
                                 y3="0.69918"
                                 z3="-2.904078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.365602"
                                 y3="2.865508"
                                 z3="-1.924502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.040105"
                                 y3="0.013412"
                                 z3="1.736984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.417358"
                                 y3="-1.318669"
                                 z3="-2.385449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.392386"
                                 y3="0.882202"
                                 z3="1.671643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.771373"
                                 y3="-0.450052"
                                 z3="-2.449918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.762201"
                                 y3="0.651149"
                                 z3="-0.420749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.268974 0.000000 2.269851 2.260678 0.000000 8.183204 7.775270 8.240191 0.000000 7.524952 6.534643 7.146346 2.340737 0.000000 7.478970 6.626172 6.766316 2.884368 1.476201 0.000000 6.246549 5.377353 5.294487 4.000465 2.506009 1.551802 0.000000 4.895127 4.349041 4.318109 4.053825 3.069286 2.618737 1.525776 0.000000 8.765544 7.726876 7.782770 3.944232 2.484562 1.545805 2.550109 3.955453 0.000000 3.732077 3.027986 2.977852 5.349992 4.189933 3.871071 2.532910 1.414452 5.053898 0.000000 5.065738 5.019624 5.031305 3.370952 3.291829 3.060656 2.586309 1.420558 4.564201 2.434226 0.000000 2.435777 2.436057 2.435082 5.979099 5.200050 5.049493 3.843930 2.459674 6.354304 1.414652 2.812714 0.000000 4.202115 4.683442 4.727620 4.302213 4.507098 4.457652 3.877270 2.461649 5.970642 2.812681 1.412045 2.429403 0.000000 2.791329 3.514997 3.564210 5.551530 5.344805 5.300099 4.383534 2.859099 6.754044 2.456533 2.454252 1.412310 1.410947 0.000000 1.411923 1.426822 1.424955 7.424488 6.471820 6.349168 5.032735 3.815327 7.542777 2.503766 4.312079 1.499841 3.815438 2.534009 0.000000 7.910639 7.175478 7.887941 1.275752 1.389668 2.515810 3.608093 3.780857 3.547524 4.951567 3.463087 5.695177 4.462790 5.501821 7.043886 0.000000 8.337293 7.467333 8.544956 2.394312 2.393731 3.791250 4.747977 4.785136 4.669283 5.734342 4.483639 6.333891 5.229209 6.122428 7.552750 1.453210 0.000000 9.713958 8.752735 10.282983 4.863698 4.936170 6.394352 7.223368 7.106393 7.132226 7.778449 6.785491 8.135961 7.193114 7.870398 9.119263 4.120043 2.671740 0.000000 8.901222 7.976077 9.294129 3.503908 3.548051 4.988495 5.873167 5.823100 5.787455 6.625265 5.509266 7.100290 6.072819 6.858553 8.206725 2.688783 1.238869 1.432881 0.000000 9.961152 8.751536 10.475460 5.976138 5.560047 7.033178 7.723393 7.654538 7.661571 8.144284 7.549382 8.521010 7.954068 8.438934 9.330773 5.040848 3.618218 1.425963 2.485972 0.000000 10.532319 9.795039 11.290217 5.402205 5.987818 7.389778 8.289201 8.081169 8.169072 8.809633 7.553230 9.047792 7.831131 8.593118 10.069314 4.950011 3.601997 1.426519 2.477012 2.459376 0.000000 10.963314 9.772564 11.614697 7.273141 6.968261 8.441894 9.117265 8.998769 9.048019 9.421127 8.857425 9.705976 9.159665 9.587165 10.426877 6.404730 4.963125 2.458501 3.772211 1.409351 2.830347 0.000000 11.483101 10.713821 12.351940 6.811108 7.312566 8.739815 9.599289 9.362951 9.479573 9.999761 8.860747 10.169988 9.053727 9.722887 11.090400 6.333547 4.951136 2.458609 3.766114 2.830197 1.409133 2.449597 0.000000 11.687099 10.707970 12.506031 7.636057 7.739429 9.208740 9.972530 9.777204 9.875422 10.279440 9.449712 10.473473 9.660999 10.181072 11.258785 6.959443 5.512790 2.841108 4.273968 2.449603 2.449605 1.415351 1.415422 0.000000 7.700517 7.155084 7.136486 2.354804 2.060622 1.104505 2.189172 2.883616 2.168182 4.274380 2.853106 5.286239 4.220939 5.278211 6.693119 2.516995 3.954866 6.626394 5.193577 7.452761 7.449378 8.844870 8.841804 9.467456 0.000000 6.597380 5.904016 5.394786 4.657456 3.431568 2.153926 1.109749 2.158701 2.726717 3.001844 3.113326 4.273096 4.350206 4.832236 5.392228 4.474457 5.722336 8.263257 6.887177 8.800204 9.290768 10.199494 10.623857 11.037686 2.500481 0.000000 6.321024 5.079496 5.186157 4.751593 2.814624 2.181314 1.109275 2.161786 2.750802 2.648421 3.437143 4.047561 4.599465 4.857370 4.997617 4.101797 5.021249 7.302949 6.037746 7.601443 8.491312 8.971890 9.734272 9.952541 3.096482 1.767623 0.000000 9.642512 8.636977 8.792857 3.764873 2.727523 2.190578 3.512085 4.792235 1.103230 5.980348 5.175386 7.218693 6.566276 7.482373 8.467042 3.462199 4.496746 6.869117 5.562697 7.475826 7.811836 8.827521 9.112286 9.569332 2.493924 3.732230 3.775761 0.000000 8.837059 7.540162 7.742452 4.687629 2.786592 2.203878 2.824881 4.267338 1.106992 5.140520 5.108119 6.500196 6.472287 7.083927 7.541897 4.026713 4.912983 7.168576 5.914451 7.494113 8.328161 8.854829 9.567942 9.806508 3.099971 3.113735 2.567421 1.791742 0.000000 8.989185 8.073195 7.820901 4.639150 3.443216 2.193809 2.790021 4.233242 1.105176 5.286072 4.879632 6.600251 6.277888 7.034733 7.758854 4.451896 5.676970 8.197064 6.830456 8.755377 9.198511 10.145642 10.528597 10.959825 2.528650 2.503144 3.077892 1.789737 1.787495 0.000000 4.081004 2.898090 2.797187 6.079876 4.568185 4.180596 2.723408 2.177460 5.102420 1.096658 3.432331 2.175246 3.909269 3.444125 2.692790 5.541012 6.278885 8.263747 7.141790 8.478194 9.398467 9.746846 10.554087 10.715820 4.780312 3.084816 2.420007 6.112049 4.982274 5.283136 0.000000 7.554621 6.287200 7.128319 3.236434 1.022806 2.164793 2.846141 3.434039 2.835686 4.288864 3.908071 5.329646 5.026678 5.656466 6.445322 2.079689 2.516853 4.705575 3.446123 5.077022 5.919441 6.477486 7.154127 7.396871 2.991110 3.847772 2.751038 3.139852 2.726488 3.859748 4.482788 0.000000 6.128515 6.079092 6.101853 2.469015 2.972415 2.735770 2.821733 2.189746 4.207305 3.434909 1.095552 3.907854 2.165040 3.435999 5.407265 2.874682 4.057190 6.495576 5.159419 7.409645 7.162982 8.730845 8.523324 9.229583 2.193755 3.293236 3.804623 4.624560 4.929024 4.545892 4.349831 3.803248 0.000000 4.844109 5.586903 5.652494 4.328339 5.054737 5.094882 4.755151 3.448223 6.613945 3.907322 2.171386 3.423937 1.094709 2.172691 4.702511 4.719889 5.414547 7.239807 6.185212 8.133219 7.685126 9.276830 8.888390 9.621521 4.672378 5.198298 5.556692 7.079012 7.215571 6.932137 5.003928 5.665389 2.480030 0.000000 2.428539 3.758515 3.835459 6.378947 6.342827 6.368023 5.477067 3.952833 7.836980 3.447520 3.448860 2.179674 2.184771 1.093747 2.756761 6.382516 6.886170 8.407058 7.511298 8.965986 9.026702 10.022136 10.076623 10.540377 6.299705 5.901074 5.928117 8.541925 8.169242 8.117761 4.345270 6.637352 4.340456 2.515775 0.000000 9.528200 8.125784 9.866320 5.981867 5.138367 6.576252 7.160248 7.178567 7.130307 7.582644 7.269658 8.054326 7.759419 8.147097 8.795157 4.892694 3.593245 2.181499 2.709333 1.094999 3.449370 2.179762 3.925173 3.444596 7.139291 8.240972 6.905118 7.041810 6.832567 8.222492 7.796926 4.492064 7.226011 8.083797 8.739875 0.000000 10.557543 10.011377 11.343260 4.919886 5.925048 7.232073 8.200629 7.960413 8.062486 8.798310 7.274513 9.011591 7.533205 8.425714 10.132295 4.722922 3.561391 2.180317 2.692026 3.448135 1.094797 3.925104 2.181037 3.445427 7.130246 9.141208 8.541921 7.656808 8.365169 9.034837 9.478816 6.043991 6.769477 7.265541 8.848405 4.348703 0.000000 11.317408 9.982057 11.920184 8.148010 7.602042 9.057282 9.644940 9.558233 9.594351 9.868498 9.541994 10.163326 9.845963 10.159435 10.764063 7.192179 5.784044 3.449563 4.655046 2.172071 3.925659 1.095313 3.442415 2.179970 9.557882 10.733565 9.384362 9.423073 9.286543 10.693739 10.094576 6.996691 9.496585 10.040562 10.586977 2.508443 5.020415 0.000000 12.198099 11.570149 13.170097 7.404957 8.155519 9.545293 10.441828 10.159927 10.307011 10.831898 9.547225 10.938971 9.670320 10.385767 11.883010 7.079014 5.765417 3.449467 4.645956 3.925460 2.171411 3.442553 1.095263 2.180302 9.552431 11.440562 10.647692 9.892028 10.466609 11.331318 11.444842 8.082088 9.155550 9.396043 10.678355 5.020435 2.509988 4.348080 0.000000 12.536997 11.560209 13.425382 8.716846 8.826716 10.297774 11.044884 10.830054 10.946467 11.286677 10.501658 11.435646 10.662171 11.137562 12.160504 8.054545 6.608216 3.936542 5.369400 3.441204 3.441262 2.181024 2.181269 1.095434 10.562880 12.115612 10.999616 10.630127 10.851037 12.034813 11.708180 8.460708 10.299173 10.600359 11.445203 4.349313 4.350657 2.511550 2.512352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2878828 0.0928564 0.0785990</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 247 247 247 249 249 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12202 LenP2D= 37746.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 272 RedAO= T EigKep= 8.39D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24714448908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.23355912350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013585365585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.48607508472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252515961221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.58601320435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.900061880375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.58318510830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.997171903951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.65117622001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067991111709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66315000099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011973780982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66526946076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002119459775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66548243460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212973836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66549456906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012134458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66556750485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072935794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557148026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003975402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66556854039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002939863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557266757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004127180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557283828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557284354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557284358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557284365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.66557284363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1161.66557284</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.157458332522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.444171882419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.262712135642e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.22738046e+00 -1.09510657e+00 7.89166797e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028106 0.041033274 -0.059130917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057153862 0.006724907 0.048598122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065812296 -0.016402912 0.032553500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024393780 -0.020274928 -0.063592210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012327004 -0.003845595 -0.009943956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292717 -0.002057868 -0.003231160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005910762 -0.006625336 0.004980307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691679 0.000411937 0.007323214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414009 -0.008463304 -0.003238016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340492 0.000779085 0.002329566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464561 -0.010962565 -0.005659774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636696 0.010218493 0.002134451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667485 0.000305731 -0.010174913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000463914 0.007508237 -0.007301270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008312152 -0.030672721 -0.019696419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015101373 0.013085459 0.058874107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041969680 -0.016075678 0.001373003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008303731 -0.003232207 -0.000391589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041504752 0.016155129 0.000402449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889489 0.003350125 0.007780159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692595 -0.003549725 -0.008616856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807568 0.005446039 0.009039857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005066225 -0.002826242 -0.009072579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011296652 0.004353518 0.000236939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008431818 0.004675756 0.013595845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414250 -0.002052340 -0.000086070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953523 -0.000318994 -0.000959124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002751847 -0.001822037 -0.002174329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001553756 0.004566102 0.006574230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006232666 -0.001142444 0.000165440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376836 0.000595031 0.003841988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005981088 0.002659905 0.004604457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478247 0.002881965 0.000066589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000454468 -0.000030532 -0.002419343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664919 0.004020742 0.000307109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816965 0.000122255 0.002283602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001715146 -0.001449863 -0.001586774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298089 0.002078499 0.003030522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002331701 -0.000610454 -0.002882011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003724561 0.001443554 0.000061855</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065812296</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016596049</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69336926560</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340465474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035389141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340470457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340473767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340483169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340484271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340484280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340484292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340484291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1161.69340484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156015002193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.369066914177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226045280272e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-24.303255 -24.295731 -24.294770 -18.743154 -14.037703 -10.147680 -10.025980 -9.956952 -9.949711 -9.944419 -9.935974 -9.935088 -9.928146 -9.927939 -9.927693 -9.926728 -9.926271 -9.926077 -9.924804 -9.924172 -9.921875 -9.921636 -9.918131 -9.903696 -1.181916 -1.108756 -1.100271 -0.954232 -0.857603 -0.805781 -0.799353 -0.746976 -0.729506 -0.718149 -0.701676 -0.693989 -0.680451 -0.639248 -0.632345 -0.611153 -0.575083 -0.567138 -0.563956 -0.558397 -0.547253 -0.518690 -0.508479 -0.507774 -0.499009 -0.489317 -0.455256 -0.446346 -0.443934 -0.428104 -0.423363 -0.415847 -0.403447 -0.402850 -0.395946 -0.391832 -0.385162 -0.383246 -0.377290 -0.368450 -0.365605 -0.358266 -0.357460 -0.353956 -0.352629 -0.349295 -0.342692 -0.337818 -0.331368 -0.330170 -0.325391 -0.322717 -0.314110 -0.307442 -0.286874 -0.263008 -0.246985 -0.245225 -0.238835 -0.227891 -0.222741 -0.215914 -0.094914 -0.072588 -0.054858 -0.054615 -0.030194 -0.012807 0.035638 0.043468 0.046893 0.050285 0.061323 0.075542 0.083268 0.085353 0.099186 0.106903 0.108932 0.115195 0.117246 0.120635 0.123303 0.130617 0.132923 0.138500 0.142840 0.143985 0.149420 0.159766 0.161682 0.164423 0.170278 0.176181 0.185988 0.191667 0.198601 0.203886 0.206635 0.216046 0.223381 0.240275 0.240888 0.243552 0.249373 0.253212 0.258350 0.263523 0.267164 0.271966 0.278366 0.287108 0.290732 0.296571 0.302650 0.309634 0.315678 0.318580 0.321339 0.330016 0.333556 0.336598 0.348206 0.351266 0.351788 0.354438 0.356308 0.367087 0.374817 0.378310 0.379594 0.380836 0.388156 0.389429 0.396428 0.399944 0.405086 0.411732 0.417104 0.423113 0.428589 0.431783 0.440575 0.450801 0.460337 0.465044 0.474161 0.477711 0.503863 0.506378 0.513323 0.524123 0.550455 0.563773 0.571305 0.580017 0.583224 0.601460 0.603962 0.612205 0.619537 0.632815 0.643937 0.656948 0.672665 0.681026 0.700598 0.720457 0.732798 0.743488 0.754746 0.767715 0.775465 0.794084 0.799592 0.826680 0.837869 0.839603 0.871404 0.886572 0.892204 0.900788 0.906419 0.907678 0.915718 0.922594 0.928978 0.947745 0.953937 0.959210 0.992585 0.994258 1.012575 1.029426 1.036569 1.046986 1.052543 1.058023 1.073642 1.085165 1.093240 1.094900 1.100829 1.118120 1.129600 1.139586 1.144796 1.148297 1.155995 1.215476 1.228378 1.243036 1.268978 1.285065 1.335675 1.353020 1.400579 1.458376 1.464248 1.519888 1.722858 1.767915 1.865832 2.195371 22.234755 22.265962 22.413015 22.421990 22.521226 22.530305 22.533525 22.550709 22.555448 22.590212 22.627591 22.638531 22.658902 22.660814 22.669094 22.708912 22.750447 22.773383 22.827114 31.492523 41.568276 52.901338 52.940711 53.067359</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.156015002193D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7543.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T10:03:54.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.141693 -0.144821 -0.144299 -0.238852 -0.389330 -0.054583 -0.546974 0.565262 -0.726615 -0.532792 -0.391170 0.256547 -0.240346 -0.403923 0.234289 0.205919 -0.175653 0.370356 0.036693 -0.404301 -0.391241 -0.219258 -0.220145 -0.237317 0.248001 0.231791 0.205394 0.244819 0.205869 0.222591 0.260691 0.296460 0.281820 0.244286 0.265702 0.253096 0.261064 0.236894 0.237902 0.237868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13102 0.86124 1.03058 0.90972 1.40291 1.22858 1.28066 0.49973 0.39217 0.42798 1.13104 0.86125 1.03024 0.91511 1.28700 1.37460 1.24433 0.43574 0.48237 0.40914 1.13104 0.86125 1.03009 0.91537 1.15730 1.41392 1.33547 0.36349 0.50350 0.45905 1.13254 0.85915 0.97359 0.87001 1.23782 1.05153 1.07989 0.41557 0.37088 0.28051 1.15919 0.83109 0.82588 0.72398 0.98720 1.13126 0.98250 0.16739 0.42268 0.14713 1.17434 0.81416 0.73001 0.55713 0.76265 0.87096 0.95882 0.01608 0.03195 0.14480 1.17426 0.81412 0.72172 0.68010 0.90177 0.87641 0.89936 0.18037 0.10551 0.17617 1.17441 0.81396 0.75683 0.39778 0.77305 0.89682 0.90654 0.14672 -0.17138 -0.22762 1.17425 0.81428 0.72441 0.70621 0.92922 0.88737 0.89156 0.22995 0.16910 0.17248 1.17435 0.81392 0.74819 0.59565 0.78061 0.90458 0.93604 0.22743 0.08030 0.24535 1.17439 0.81395 0.75404 0.58881 0.76508 0.93861 0.90712 0.20882 0.17627 0.06866 1.17428 0.81405 0.75446 0.39174 0.83646 0.87180 0.92554 0.19721 -0.08112 -0.17950 1.17440 0.81410 0.75527 0.53470 0.76719 0.90169 0.93928 0.22070 -0.03188 0.15818 1.17438 0.81404 0.75220 0.58056 0.76771 0.93849 0.90629 0.21594 0.14369 0.09209 1.17490 0.81365 0.81417 0.37445 0.70905 0.84636 0.72200 0.08747 0.10698 0.10566 1.17448 0.81407 0.78742 0.23017 0.87480 0.78949 0.84737 0.10896 0.14606 0.02994 1.17444 0.81380 0.74933 0.37890 0.93267 0.83086 0.80855 0.05104 0.19140 0.24097 1.17432 0.81399 0.75664 0.41854 0.87676 0.82643 0.92041 -0.05566 0.13354 -0.22154 1.17452 0.81366 0.76283 0.32267 0.94141 0.79955 0.80449 -0.03929 0.16056 0.23089 1.17441 0.81401 0.75457 0.56329 0.90857 0.78273 0.90964 0.11629 0.19731 0.17224 1.17441 0.81401 0.75548 0.56127 0.90162 0.78913 0.90934 0.08397 0.22264 0.16440 1.17441 0.81416 0.75654 0.52119 0.89797 0.79183 0.91596 0.02210 0.22006 0.10061 1.17442 0.81416 0.75631 0.52524 0.90310 0.78496 0.91751 0.05296 0.18046 0.10750 1.17444 0.81416 0.75766 0.53668 0.92064 0.78178 0.89338 0.15503 0.20193 -0.00193 0.51098 0.23607 0.50835 0.25751 0.51213 0.28272 0.50897 0.24800 0.50979 0.28934 0.50913 0.27205 0.51344 0.22872 0.49334 0.20385 0.51115 0.20632 0.51467 0.24302 0.51173 0.22185 0.51441 0.23767 0.51331 0.22829 0.51511 0.25121 0.51498 0.24991 0.51512 0.24972</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.164589 -0.170810 -0.170448 -0.271491 -0.378309 -0.060912 -0.529794 0.532880 -0.698842 -0.506417 -0.395747 0.295085 -0.233628 -0.385414 0.245283 0.197232 -0.171966 0.356575 0.028727 -0.393052 -0.376266 -0.214841 -0.216619 -0.233774 0.252948 0.234136 0.205143 0.243030 0.200873 0.218823 0.257841 0.302807 0.282525 0.242315 0.266421 0.247928 0.258404 0.233672 0.235113 0.235156</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32486504e+00 -9.42408028e-01 8.11654700e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3675 -2.3954 2.0630</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6188</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.3719 -155.1584 -129.6016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.4980 -0.5649 -14.0241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3387 -18.4478 7.1091 -21.4980 -0.5649 -14.0241</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-347.2097 -23.3849 -26.2569 -59.2830 -42.1874 -44.1780 -50.1699 12.2528 -3.3190 -45.2934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10965.8374 -4243.2897 -1156.6673 -1667.2307 -405.6226 -1358.6379 -155.6807 -505.0956 -51.4229 -2916.5199 -1998.9821 -912.4447 -29.9484 -235.0384 -353.5966</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1161.6934048</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.634E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.992E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.4300578,-13.7154719,5.2854141,-15.9832462,-0.4199944,-10.4265872</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.324865 -0.942408 0.8116547</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="4.21083431"
                        y3="4.36304176"
                        z3="-0.20963379">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012878 -0.000069528 0.000050379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018577 0.000001411 0.000017404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020343 -0.000013577 0.000017435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029005 -0.000024432 -0.000066809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027913 -0.000001407 -0.000019725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030016 -0.000003852 0.000009574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004553 -0.000008147 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002060 0.000014614 0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001045 0.000000430 -0.000012117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002013 0.000001201 -0.000003269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002228 0.000000767 -0.000009912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004453 -0.000026104 -0.000006780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004756 -0.000008513 -0.000002162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000722 0.000014928 0.000016843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006502 0.000098136 -0.000088110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019954 0.000027643 0.000087741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016791 -0.000005901 -0.000004042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004707 0.000013471 0.000024897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016237 0.000000455 -0.000015559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000351 -0.000006227 -0.000006202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007045 -0.000006178 -0.000005908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003158 -0.000001288 -0.000001503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005608 -0.000003675 -0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000168 0.000000109 0.000005657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002225 -0.000000837 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003413 -0.000000250 -0.000004734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004514 0.000002121 0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000602 0.000000136 -0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000718 0.000001047 0.000001732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001518 -0.000000323 0.000001049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000709 0.000000529 0.000000617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004155 0.000005401 0.000003712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000946 0.000001055 0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000202 0.000004323 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001287 0.000000706 -0.000005029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000062 -0.000001489 0.000002195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001367 -0.000001508 0.000000906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000505 -0.000001980 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000338 -0.000000866 0.000000991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001023 -0.000002399 0.000001685</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="3.15936483"
                        y3="3.78110596"
                        z3="1.71494582"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.30489199"
                        y3="3.15695695"
                        z3="1.37170152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.22661431"
                        y3="-2.67018332"
                        z3="-1.48422002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.53064181"
                        y3="-2.12673086"
                        z3="0.77216557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.90067386"
                        y3="-2.6686087"
                        z3="0.86463068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.92595039"
                        y3="-1.57156355"
                        z3="1.25627978"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99426685"
                        y3="-0.34523422"
                        z3="0.35104885"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95190878"
                        y3="-3.8494493"
                        z3="1.86087496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4453688"
                        y3="0.88079826"
                        z3="0.89329136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66966431"
                        y3="-0.39212818"
                        z3="-1.03112995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.57936155"
                        y3="2.02800493"
                        z3="0.07646623"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80423773"
                        y3="0.75568072"
                        z3="-1.84248473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26155137"
                        y3="1.97461833"
                        z3="-1.29858488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05168296"
                        y3="3.30307438"
                        z3="0.70942301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.22364001"
                        y3="-2.18522838"
                        z3="-0.39351685"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.56794144"
                        y3="-1.64628595"
                        z3="-0.27428937"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.07083319"
                        y3="-0.7126657"
                        z3="-0.31990749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.72795726"
                        y3="-1.21173152"
                        z3="-0.29224703"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.64105784"
                        y3="-0.08598735"
                        z3="0.82703989"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.85549355"
                        y3="-0.8383567"
                        z3="-1.50458734"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.96293001"
                        y3="0.40111114"
                        z3="0.78630127"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.17659534"
                        y3="-0.34909808"
                        z3="-1.53577918"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.73508321"
                        y3="0.27138701"
                        z3="-0.39275347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12724618"
                        y3="-3.04996651"
                        z3="-0.14688452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.923486"
                        y3="-2.05718683"
                        z3="1.2815116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72595667"
                        y3="-1.24619863"
                        z3="2.29773591"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.24284611"
                        y3="-4.63911925"
                        z3="1.55959896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.69280498"
                        y3="-3.52175904"
                        z3="2.88601672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.96593718"
                        y3="-4.28782213"
                        z3="1.89232636"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.69792195"
                        y3="0.94393939"
                        z3="1.95860339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.10481116"
                        y3="-1.71311888"
                        z3="1.60506703"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.29147258"
                        y3="-1.31652706"
                        z3="-1.48134212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.54305806"
                        y3="0.69918018"
                        z3="-2.90407838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.36560196"
                        y3="2.86550763"
                        z3="-1.92450209"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.04010492"
                        y3="0.01341223"
                        z3="1.73698406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.41735778"
                        y3="-1.31866912"
                        z3="-2.3854495"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.39238558"
                        y3="0.88220159"
                        z3="1.6716433"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.77137313"
                        y3="-0.4500516"
                        z3="-2.44991776"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.7622014"
                        y3="0.65114936"
                        z3="-0.4207488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210141</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16F3NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="4.21083"
                        y3="4.36304"
                        z3="-0.20963"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.15937"
                        y3="3.78111"
                        z3="1.71495"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.30489"
                        y3="3.15696"
                        z3="1.3717"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.22661"
                        y3="-2.67018"
                        z3="-1.48422"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.53064"
                        y3="-2.12673"
                        z3="0.77217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.90067"
                        y3="-2.66861"
                        z3="0.86463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.92595"
                        y3="-1.57156"
                        z3="1.25628"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99427"
                        y3="-0.34523"
                        z3="0.35105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95191"
                        y3="-3.84945"
                        z3="1.86088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44537"
                        y3="0.8808"
                        z3="0.89329"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66966"
                        y3="-0.39213"
                        z3="-1.03113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.57936"
                        y3="2.0280"
                        z3="0.07647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80424"
                        y3="0.75568"
                        z3="-1.84249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26155"
                        y3="1.97462"
                        z3="-1.29859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05168"
                        y3="3.30307"
                        z3="0.70942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.22364"
                        y3="-2.18523"
                        z3="-0.39352"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.56794"
                        y3="-1.64629"
                        z3="-0.27429"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.07083"
                        y3="-0.71267"
                        z3="-0.31991"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.72796"
                        y3="-1.21173"
                        z3="-0.29225"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.64106"
                        y3="-0.08599"
                        z3="0.82704"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.85549"
                        y3="-0.83836"
                        z3="-1.50459"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.96293"
                        y3="0.40111"
                        z3="0.7863"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.17659"
                        y3="-0.3491"
                        z3="-1.53578"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.73508"
                        y3="0.27139"
                        z3="-0.39275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12725"
                        y3="-3.04997"
                        z3="-0.14689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.92349"
                        y3="-2.05719"
                        z3="1.28151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72596"
                        y3="-1.2462"
                        z3="2.29774"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.24285"
                        y3="-4.63912"
                        z3="1.5596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.69281"
                        y3="-3.52176"
                        z3="2.88602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.96594"
                        y3="-4.28782"
                        z3="1.89233"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.69792"
                        y3="0.94394"
                        z3="1.9586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.10481"
                        y3="-1.71312"
                        z3="1.60507"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.29147"
                        y3="-1.31653"
                        z3="-1.48134"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.54306"
                        y3="0.69918"
                        z3="-2.90408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3656"
                        y3="2.86551"
                        z3="-1.9245"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.0401"
                        y3="0.01341"
                        z3="1.73698"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.41736"
                        y3="-1.31867"
                        z3="-2.38545"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.39239"
                        y3="0.8822"
                        z3="1.67164"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.77137"
                        y3="-0.45005"
                        z3="-2.44992"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.7622"
                        y3="0.65115"
                        z3="-0.42075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 19 H 16 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19606.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000210141-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210141</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000318 0.000053 0.144265 0.027101</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.119701e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1825.3132291418</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.210834"
                                 y3="4.363042"
                                 z3="-0.209634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.159365"
                                 y3="3.781106"
                                 z3="1.714946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.304892"
                                 y3="3.156957"
                                 z3="1.371702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.226614"
                                 y3="-2.670183"
                                 z3="-1.48422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.530642"
                                 y3="-2.126731"
                                 z3="0.772166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.900674"
                                 y3="-2.668609"
                                 z3="0.864631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.92595"
                                 y3="-1.571564"
                                 z3="1.25628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.994267"
                                 y3="-0.345234"
                                 z3="0.351049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.951909"
                                 y3="-3.849449"
                                 z3="1.860875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.445369"
                                 y3="0.880798"
                                 z3="0.893291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.669664"
                                 y3="-0.392128"
                                 z3="-1.03113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.579362"
                                 y3="2.028005"
                                 z3="0.076466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.804238"
                                 y3="0.755681"
                                 z3="-1.842485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.261551"
                                 y3="1.974618"
                                 z3="-1.298585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.051683"
                                 y3="3.303074"
                                 z3="0.709423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.22364"
                                 y3="-2.185228"
                                 z3="-0.393517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.567941"
                                 y3="-1.646286"
                                 z3="-0.274289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.070833"
                                 y3="-0.712666"
                                 z3="-0.319907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.727957"
                                 y3="-1.211732"
                                 z3="-0.292247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.641058"
                                 y3="-0.085987"
                                 z3="0.82704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.855494"
                                 y3="-0.838357"
                                 z3="-1.504587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.96293"
                                 y3="0.401111"
                                 z3="0.786301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.176595"
                                 y3="-0.349098"
                                 z3="-1.535779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.735083"
                                 y3="0.271387"
                                 z3="-0.392753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.127246"
                                 y3="-3.049967"
                                 z3="-0.146885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.923486"
                                 y3="-2.057187"
                                 z3="1.281512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.725957"
                                 y3="-1.246199"
                                 z3="2.297736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.242846"
                                 y3="-4.639119"
                                 z3="1.559599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.692805"
                                 y3="-3.521759"
                                 z3="2.886017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.965937"
                                 y3="-4.287822"
                                 z3="1.892326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.697922"
                                 y3="0.943939"
                                 z3="1.958603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.104811"
                                 y3="-1.713119"
                                 z3="1.605067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.291473"
                                 y3="-1.316527"
                                 z3="-1.481342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.543058"
                                 y3="0.69918"
                                 z3="-2.904078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.365602"
                                 y3="2.865508"
                                 z3="-1.924502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.040105"
                                 y3="0.013412"
                                 z3="1.736984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.417358"
                                 y3="-1.318669"
                                 z3="-2.385449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.392386"
                                 y3="0.882202"
                                 z3="1.671643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.771373"
                                 y3="-0.450052"
                                 z3="-2.449918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.762201"
                                 y3="0.651149"
                                 z3="-0.420749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.268974 0.000000 2.269852 2.260678 0.000000 8.183204 7.775270 8.240192 0.000000 7.524952 6.534643 7.146346 2.340737 0.000000 7.478971 6.626173 6.766317 2.884368 1.476201 0.000000 6.246549 5.377354 5.294488 4.000465 2.506008 1.551801 0.000000 4.895127 4.349041 4.318109 4.053826 3.069286 2.618737 1.525777 0.000000 8.765544 7.726876 7.782770 3.944233 2.484561 1.545804 2.550108 3.955453 0.000000 3.732078 3.027986 2.977852 5.349991 4.189933 3.871071 2.532911 1.414452 5.053897 0.000000 5.065738 5.019624 5.031305 3.370952 3.291829 3.060657 2.586309 1.420558 4.564201 2.434226 0.000000 2.435777 2.436058 2.435082 5.979099 5.200050 5.049493 3.843931 2.459674 6.354304 1.414652 2.812715 0.000000 4.202115 4.683442 4.727620 4.302214 4.507099 4.457653 3.877271 2.461649 5.970642 2.812681 1.412046 2.429403 0.000000 2.791330 3.514998 3.564211 5.551529 5.344805 5.300099 4.383534 2.859099 6.754044 2.456532 2.454251 1.412310 1.410946 0.000000 1.411923 1.426823 1.424955 7.424488 6.471820 6.349167 5.032735 3.815326 7.542777 2.503766 4.312078 1.499841 3.815438 2.534009 0.000000 7.910639 7.175478 7.887940 1.275752 1.389669 2.515811 3.608092 3.780857 3.547524 4.951567 3.463086 5.695177 4.462791 5.501820 7.043885 0.000000 8.337292 7.467333 8.544955 2.394311 2.393731 3.791250 4.747977 4.785136 4.669282 5.734342 4.483639 6.333891 5.229210 6.122428 7.552750 1.453210 0.000000 9.713958 8.752735 10.282983 4.863697 4.936170 6.394352 7.223368 7.106393 7.132225 7.778449 6.785491 8.135962 7.193114 7.870398 9.119263 4.120043 2.671740 0.000000 8.901222 7.976078 9.294129 3.503908 3.548051 4.988495 5.873166 5.823100 5.787455 6.625265 5.509266 7.100290 6.072819 6.858553 8.206725 2.688783 1.238869 1.432881 0.000000 9.961152 8.751536 10.475460 5.976138 5.560047 7.033179 7.723393 7.654539 7.661571 8.144284 7.549382 8.521011 7.954068 8.438934 9.330772 5.040849 3.618219 1.425963 2.485973 0.000000 10.532320 9.795039 11.290218 5.402205 5.987819 7.389778 8.289201 8.081170 8.169072 8.809633 7.553230 9.047793 7.831132 8.593118 10.069314 4.950011 3.601998 1.426519 2.477012 2.459376 0.000000 10.963314 9.772564 11.614697 7.273140 6.968261 8.441895 9.117265 8.998770 9.048019 9.421127 8.857424 9.705977 9.159665 9.587165 10.426877 6.404730 4.963125 2.458501 3.772211 1.409351 2.830347 0.000000 11.483101 10.713820 12.351940 6.811107 7.312566 8.739815 9.599289 9.362951 9.479572 9.999761 8.860746 10.169988 9.053727 9.722886 11.090400 6.333546 4.951136 2.458609 3.766114 2.830197 1.409133 2.449596 0.000000 11.687099 10.707970 12.506031 7.636057 7.739429 9.208740 9.972529 9.777204 9.875422 10.279440 9.449711 10.473474 9.660999 10.181072 11.258785 6.959443 5.512791 2.841108 4.273968 2.449602 2.449604 1.415350 1.415422 0.000000 7.700518 7.155085 7.136487 2.354804 2.060622 1.104506 2.189172 2.883617 2.168182 4.274380 2.853106 5.286239 4.220940 5.278211 6.693120 2.516995 3.954865 6.626394 5.193576 7.452761 7.449378 8.844870 8.841804 9.467456 0.000000 6.597380 5.904017 5.394786 4.657456 3.431568 2.153925 1.109750 2.158702 2.726716 3.001844 3.113327 4.273096 4.350207 4.832237 5.392228 4.474458 5.722336 8.263257 6.887177 8.800204 9.290769 10.199494 10.623857 11.037686 2.500482 0.000000 6.321024 5.079496 5.186157 4.751593 2.814624 2.181314 1.109275 2.161786 2.750801 2.648421 3.437143 4.047561 4.599465 4.857370 4.997617 4.101797 5.021249 7.302949 6.037746 7.601444 8.491313 8.971891 9.734272 9.952541 3.096483 1.767622 0.000000 9.642512 8.636977 8.792856 3.764873 2.727522 2.190577 3.512084 4.792235 1.103230 5.980348 5.175386 7.218693 6.566277 7.482373 8.467042 3.462199 4.496745 6.869116 5.562696 7.475826 7.811836 8.827520 9.112286 9.569331 2.493924 3.732229 3.775761 0.000000 8.837059 7.540162 7.742452 4.687629 2.786591 2.203877 2.824880 4.267338 1.106992 5.140520 5.108119 6.500197 6.472288 7.083927 7.541897 4.026713 4.912983 7.168576 5.914450 7.494113 8.328161 8.854829 9.567942 9.806507 3.099971 3.113735 2.567421 1.791742 0.000000 8.989185 8.073195 7.820901 4.639150 3.443216 2.193808 2.790020 4.233242 1.105175 5.286072 4.879632 6.600251 6.277888 7.034732 7.758853 4.451896 5.676970 8.197063 6.830455 8.755377 9.198511 10.145642 10.528596 10.959825 2.528650 2.503143 3.077892 1.789737 1.787495 0.000000 4.081004 2.898091 2.797187 6.079876 4.568184 4.180595 2.723408 2.177459 5.102419 1.096658 3.432331 2.175246 3.909269 3.444124 2.692790 5.541011 6.278884 8.263746 7.141790 8.478194 9.398467 9.746846 10.554086 10.715820 4.780313 3.084816 2.420007 6.112049 4.982274 5.283135 0.000000 7.554621 6.287200 7.128320 3.236433 1.022805 2.164793 2.846140 3.434039 2.835686 4.288864 3.908071 5.329647 5.026678 5.656466 6.445321 2.079689 2.516852 4.705575 3.446123 5.077022 5.919441 6.477486 7.154127 7.396871 2.991110 3.847772 2.751038 3.139851 2.726488 3.859748 4.482788 0.000000 6.128515 6.079092 6.101853 2.469015 2.972416 2.735770 2.821733 2.189746 4.207305 3.434908 1.095551 3.907853 2.165040 3.435999 5.407264 2.874682 4.057190 6.495577 5.159419 7.409645 7.162983 8.730845 8.523324 9.229583 2.193755 3.293236 3.804623 4.624560 4.929024 4.545892 4.349831 3.803248 0.000000 4.844109 5.586903 5.652494 4.328339 5.054737 5.094882 4.755151 3.448223 6.613944 3.907322 2.171386 3.423937 1.094709 2.172690 4.702510 4.719888 5.414546 7.239807 6.185212 8.133219 7.685126 9.276830 8.888390 9.621521 4.672378 5.198298 5.556691 7.079011 7.215570 6.932136 5.003927 5.665388 2.480030 0.000000 2.428538 3.758515 3.835459 6.378947 6.342828 6.368024 5.477068 3.952833 7.836980 3.447520 3.448860 2.179674 2.184771 1.093748 2.756761 6.382516 6.886170 8.407058 7.511298 8.965986 9.026703 10.022136 10.076622 10.540377 6.299706 5.901075 5.928117 8.541925 8.169242 8.117761 4.345270 6.637352 4.340456 2.515775 0.000000 9.528200 8.125784 9.866320 5.981867 5.138367 6.576252 7.160248 7.178568 7.130307 7.582644 7.269657 8.054327 7.759420 8.147097 8.795157 4.892694 3.593245 2.181498 2.709334 1.094999 3.449370 2.179763 3.925173 3.444595 7.139291 8.240972 6.905118 7.041810 6.832567 8.222492 7.796926 4.492064 7.226011 8.083797 8.739876 0.000000 10.557543 10.011377 11.343260 4.919886 5.925049 7.232073 8.200629 7.960413 8.062486 8.798310 7.274513 9.011592 7.533206 8.425714 10.132295 4.722922 3.561391 2.180317 2.692026 3.448135 1.094797 3.925103 2.181037 3.445427 7.130246 9.141208 8.541921 7.656808 8.365169 9.034837 9.478816 6.043991 6.769478 7.265541 8.848405 4.348703 0.000000 11.317408 9.982057 11.920184 8.148010 7.602043 9.057283 9.644941 9.558233 9.594352 9.868498 9.541994 10.163327 9.845963 10.159435 10.764064 7.192179 5.784045 3.449563 4.655047 2.172071 3.925659 1.095313 3.442415 2.179970 9.557883 10.733565 9.384363 9.423073 9.286544 10.693739 10.094576 6.996692 9.496585 10.040562 10.586977 2.508444 5.020415 0.000000 12.198099 11.570149 13.170098 7.404956 8.155520 9.545294 10.441828 10.159928 10.307011 10.831899 9.547224 10.938972 9.670320 10.385767 11.883010 7.079013 5.765418 3.449468 4.645957 3.925460 2.171411 3.442553 1.095264 2.180303 9.552431 11.440562 10.647692 9.892028 10.466609 11.331318 11.444842 8.082088 9.155550 9.396043 10.678355 5.020435 2.509988 4.348080 0.000000 12.536997 11.560209 13.425382 8.716845 8.826716 10.297774 11.044883 10.830053 10.946466 11.286676 10.501657 11.435646 10.662171 11.137561 12.160504 8.054544 6.608216 3.936541 5.369400 3.441203 3.441261 2.181024 2.181269 1.095433 10.562879 12.115612 10.999616 10.630126 10.851037 12.034812 11.708179 8.460708 10.299173 10.600358 11.445202 4.349312 4.350656 2.511550 2.512352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16F3NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.828283"
                                 y3="-3.057999"
                                 z3="0.541558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.843623"
                                 y3="-2.651833"
                                 z3="-1.461869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.671137"
                                 y3="-1.471987"
                                 z3="-0.846386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.133644"
                                 y3="2.431563"
                                 z3="1.675123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.468596"
                                 y3="2.173366"
                                 z3="-0.554248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.686703"
                                 y3="3.087851"
                                 z3="-0.463849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.01961"
                                 y3="2.361323"
                                 z3="-0.785725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.354235"
                                 y3="1.138777"
                                 z3="0.06363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.487885"
                                 y3="4.307962"
                                 z3="-1.391918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.192664"
                                 y3="0.137409"
                                 z3="-0.479482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.898373"
                                 y3="0.984294"
                                 z3="1.400159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5753"
                                 y3="-0.984011"
                                 z3="0.293337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.282264"
                                 y3="-0.137112"
                                 z3="2.167589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.124701"
                                 y3="-1.129807"
                                 z3="1.623872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.456941"
                                 y3="-2.019184"
                                 z3="-0.339631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.315956"
                                 y3="1.924572"
                                 z3="0.518721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.42721"
                                 y3="1.036598"
                                 z3="0.221339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.542314"
                                 y3="-0.570686"
                                 z3="-0.063561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.406653"
                                 y3="0.29015"
                                 z3="0.086051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.792157"
                                 y3="-1.242862"
                                 z3="-1.296091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.439975"
                                 y3="-0.765377"
                                 z3="1.027886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.912569"
                                 y3="-2.087302"
                                 z3="-1.429762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.558104"
                                 y3="-1.610923"
                                 z3="0.88473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.798956"
                                 y3="-2.274147"
                                 z3="-0.342276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.693882"
                                 y3="3.43838"
                                 z3="0.583534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.830236"
                                 y3="3.110943"
                                 z3="-0.673919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.024322"
                                 y3="2.074175"
                                 z3="-1.857179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.445875"
                                 y3="4.837658"
                                 z3="-1.137695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.435437"
                                 y3="4.000523"
                                 z3="-2.454067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.328558"
                                 y3="5.017599"
                                 z3="-1.286579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.554127"
                                 y3="0.23135"
                                 z3="-1.510588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.673273"
                                 y3="1.721536"
                                 z3="-1.448724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.225991"
                                 y3="1.725275"
                                 z3="1.846345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.91488"
                                 y3="-0.239564"
                                 z3="3.193708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.422652"
                                 y3="-2.000021"
                                 z3="2.215679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.103495"
                                 y3="-1.096546"
                                 z3="-2.134755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.247618"
                                 y3="-0.250022"
                                 z3="1.974453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.096006"
                                 y3="-2.600586"
                                 z3="-2.379815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.241746"
                                 y3="-1.754323"
                                 z3="1.728337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.668812"
                                 y3="-2.93123"
                                 z3="-0.449831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2878828 0.0928564 0.0785990</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12202 LenP2D= 37746.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 272 RedAO= T EigKep= 8.39D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 244 247 247 248 248 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.27612074237</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15420323148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121917510882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.48055502311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326351791626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.47711116382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003443859287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.64725791375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170146749931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.68962078400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042362870251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69099032326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001369539257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69323559856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002245275299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69339716386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161565297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340995499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012791133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340481055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005144440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340805520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003244645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340640471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001650485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340966985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003265142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340996877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340997361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340997384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340997382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.69340997383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1161.69340997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156014957085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.369067096782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226045500581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244294 IEndB=      244294 NGot=   402653184 MDV=   402499787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499787 LenY=   402425362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652508 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.33D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.69D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.01D-01 8.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.90D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.16D-07 4.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.40D-11 3.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.37D-15 5.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 230.10 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">277.394 54.228 217.785 -13.819 2.331 195.109</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.050 118.773 395.120 -40.187 31.456 427.726</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4563.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T10:23:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-24.30326 -24.29573 -24.29477 -18.74314 -14.03769 -10.14768 -10.02598 -9.95696 -9.94971 -9.94442 -9.93597 -9.93509 -9.92814 -9.92795 -9.92770 -9.92672 -9.92627 -9.92607 -9.92480 -9.92417 -9.92188 -9.92164 -9.91813 -9.90370 -1.18192 -1.10876 -1.10027 -0.95422 -0.85760 -0.80579 -0.79935 -0.74698 -0.72950 -0.71815 -0.70168 -0.69398 -0.68045 -0.63925 -0.63234 -0.61115 -0.57508 -0.56714 -0.56395 -0.55840 -0.54725 -0.51869 -0.50848 -0.50777 -0.49901 -0.48931 -0.45526 -0.44634 -0.44393 -0.42811 -0.42336 -0.41584 -0.40345 -0.40285 -0.39594 -0.39183 -0.38516 -0.38324 -0.37729 -0.36845 -0.36561 -0.35827 -0.35746 -0.35396 -0.35263 -0.34929 -0.34269 -0.33782 -0.33136 -0.33017 -0.32539 -0.32271 -0.31411 -0.30744 -0.28687 -0.26300 -0.24698 -0.24522 -0.23884 -0.22789 -0.22274 -0.21591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.09491 -0.07259 -0.05486 -0.05461 -0.03019 -0.01280 0.03564 0.04346 0.04689 0.05028 0.06133 0.07554 0.08327 0.08535 0.09918 0.10690 0.10893 0.11520 0.11724 0.12064 0.12331 0.13062 0.13292 0.13850 0.14283 0.14399 0.14941 0.15975 0.16168 0.16442 0.17027 0.17616 0.18599 0.19166 0.19862 0.20389 0.20662 0.21605 0.22338 0.24027 0.24085 0.24355 0.24937 0.25322 0.25838 0.26354 0.26717 0.27199 0.27838 0.28712 0.29074 0.29658 0.30267 0.30964 0.31568 0.31859 0.32134 0.33003 0.33357 0.33660 0.34820 0.35128 0.35179 0.35443 0.35632 0.36710 0.37483 0.37831 0.37960 0.38082 0.38817 0.38942 0.39642 0.39996 0.40508 0.41174 0.41710 0.42311 0.42860 0.43178 0.44057 0.45079 0.46032 0.46506 0.47416 0.47772 0.50386 0.50637 0.51332 0.52411 0.55043 0.56378 0.57133 0.58001 0.58324 0.60146 0.60397 0.61220 0.61955 0.63283 0.64395 0.65694 0.67266 0.68101 0.70059 0.72046 0.73280 0.74350 0.75474 0.76772 0.77547 0.79408 0.79960 0.82668 0.83786 0.83959 0.87141 0.88657 0.89220 0.90079 0.90643 0.90768 0.91571 0.92260 0.92898 0.94775 0.95395 0.95923 0.99259 0.99427 1.01259 1.02942 1.03660 1.04699 1.05253 1.05804 1.07365 1.08517 1.09324 1.09489 1.10084 1.11812 1.12961 1.13959 1.14480 1.14829 1.15600 1.21547 1.22839 1.24303 1.26898 1.28508 1.33565 1.35304 1.40059 1.45838 1.46425 1.51988 1.72283 1.76789 1.86584 2.19538 22.23476 22.26596 22.41301 22.42199 22.52122 22.53031 22.53353 22.55071 22.55544 22.59022 22.62758 22.63852 22.65891 22.66082 22.66909 22.70891 22.75045 22.77338 22.82712 31.49253 41.56829 52.90134 52.94071 53.06736</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.164594 -0.170834 -0.170460 -0.271482 -0.378153 -0.061292 -0.529427 0.532735 -0.698934 -0.506456 -0.395804 0.294873 -0.233588 -0.385166 0.245388 0.197219 -0.171874 0.356599 0.028609 -0.393023 -0.376285 -0.214820 -0.216605 -0.233826 0.253036 0.234094 0.205089 0.243072 0.200899 0.218847 0.257812 0.302802 0.282570 0.242340 0.266397 0.247918 0.258393 0.233660 0.235101 0.235169</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F F F O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.164594 -0.170834 -0.170460 -0.271482 -0.075351 0.191745 -0.090244 0.532735 -0.036116 -0.248644 -0.113234 0.294873 0.008751 -0.118769 0.245388 0.197219 -0.171874 0.356599 0.028609 -0.145106 -0.117892 0.018840 0.018495 0.001343</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.45679942e+00 5.86888715e-01 -9.13781405e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.77394056e+02 5.42282323e+01 2.17784738e+02 -1.38194844e+01 2.33067724e+00 1.95108767e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4822 -4.5906 -2.0655 0.0003 0.0006 0.0007 6.0742 9.3197 11.8244</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">-10.1296 7.1165 11.3262 22.7703 34.3619 57.9604 64.6338 86.6317 103.3218 121.6020 127.9262 159.2819 196.1143 209.4297 214.2454 231.7865 250.7798 266.7860 301.0993 317.2841 333.7560 372.0656 388.1275 399.9906 423.2593 427.9086 455.3118 469.1349 491.8326 525.1809 545.1460 549.9719 570.8315 586.9788 595.4926 607.7873 618.0791 619.5147 695.3818 699.4630 704.7604 706.2924 753.7005 776.2261 798.6012 833.3756 854.9046 855.6827 893.2190 915.4517 929.2317 933.8400 944.3974 967.7999 979.5375 983.1357 987.1267 987.4920 1001.5692 1002.9427 1007.3382 1025.5781 1052.4221 1080.6457 1082.4598 1092.2324 1116.6775 1152.4723 1175.2798 1175.7786 1189.5106 1193.6230 1203.2119 1229.9934 1286.7438 1295.1152 1304.9962 1313.2747 1318.1712 1345.1793 1352.3842 1370.6892 1387.7048 1391.7764 1433.5419 1438.7241 1451.3167 1462.7376 1474.4482 1478.7006 1484.3592 1488.2900 1562.4420 1574.0249 1601.5191 1607.9036 1619.6287 2238.2217 2963.4023 2979.0407 3009.4516 3042.9375 3075.8796 3095.8808 3132.1399 3132.3984 3136.0843 3140.8913 3152.6628 3154.8071 3162.3314 3172.9767 3176.6779 3535.9129</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">16.7669 8.8642 3.7678 5.7829 5.3807 5.2848 6.2898 4.8106 5.6113 5.5739 5.1170 4.7133 3.9409 1.7934 2.0723 3.5998 4.9293 5.3466 6.3361 3.5831 7.1531 5.1371 5.2489 2.8224 3.6607 3.9800 4.9188 3.3497 6.2580 7.9398 5.2386 4.3155 1.6043 3.2828 8.1149 9.5259 6.5322 5.0540 1.8515 3.2791 4.7002 6.7346 6.3825 1.7405 1.4893 3.5105 1.2484 1.9499 1.5837 2.6787 1.8309 1.4272 1.5007 2.5850 7.4662 1.3858 5.9845 4.6591 1.4871 1.3287 6.2123 2.1234 3.1265 1.6187 2.8634 2.3667 1.7939 2.3477 1.1797 1.6119 1.1506 1.4286 1.3544 1.5599 1.9840 2.5285 2.2295 1.3890 1.3094 1.4821 1.4420 5.7029 1.7886 2.3835 2.3331 2.1164 1.2931 1.3505 1.0561 1.5628 2.1323 2.2731 5.9129 5.6695 5.7786 6.0345 6.0667 11.9965 1.0599 1.0372 1.0981 1.0870 1.0977 1.1000 1.0851 1.0919 1.0897 1.0882 1.0931 1.0926 1.0971 1.1017 1.0975 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0003 0.0003 0.0018 0.0037 0.0105 0.0155 0.0213 0.0353 0.0486 0.0493 0.0705 0.0893 0.0463 0.0560 0.1139 0.1827 0.2242 0.3384 0.2125 0.4695 0.4190 0.4659 0.2661 0.3864 0.4294 0.6008 0.4344 0.8919 1.2903 0.9173 0.7691 0.3080 0.6664 1.6954 2.0733 1.4703 1.1428 0.5275 0.9452 1.3755 1.9794 2.1362 0.6179 0.5596 1.4365 0.5376 0.8412 0.7444 1.3226 0.9315 0.7333 0.7886 1.4265 4.2208 0.7892 3.4358 2.6768 0.8789 0.7875 3.7141 1.3159 2.0402 1.1138 1.9768 1.6635 1.3180 1.8372 0.9601 1.3129 0.9592 1.1992 1.1553 1.3904 1.9354 2.4988 2.2371 1.4115 1.3404 1.5801 1.5539 6.3128 2.0294 2.7202 2.8249 2.5811 1.6047 1.7024 1.3528 2.0133 2.7681 2.9666 8.5047 8.2759 8.7324 9.1921 9.3764 35.4087 5.4840 5.4235 5.8597 5.9299 6.1186 6.2118 6.2721 6.3121 6.3146 6.3253 6.4011 6.4071 6.4644 6.5351 6.5250 7.9389</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0983 0.6592 0.0334 0.9776 1.9574 2.7976 9.3181 0.9445 0.8995 0.1297 0.4125 3.2213 0.5971 6.6847 2.2372 4.5619 2.7570 1.5295 0.4248 1.8820 8.9447 1.4629 4.1912 0.0101 0.4374 1.5390 4.8544 5.6802 2.7010 1.9461 0.2369 3.4057 121.3516 26.2309 15.9679 6.1432 0.6481 8.3520 44.4362 25.7964 15.7332 17.1920 2.1912 62.9774 70.0462 30.3791 0.0539 12.2679 7.9270 6.3478 20.9292 5.2203 3.2186 18.9702 198.6485 0.0962 1.7563 16.3190 0.2612 0.1375 166.9930 10.5740 123.2440 7.6790 6.6637 11.0749 8.6752 22.0351 43.0578 139.2766 2.8498 18.9012 48.7416 78.4408 124.6543 94.1181 109.7967 0.1485 2.1276 71.6608 4.1604 0.0841 14.9414 6.2141 12.0275 30.4519 49.3216 144.5273 11.3294 0.3813 162.9508 34.3361 192.8674 4.6124 11.4912 4.1828 4.7977 227.0717 23.7067 35.8188 11.2881 5.8211 44.2600 27.9517 0.8403 3.0181 3.9858 2.6920 16.7171 4.3375 24.0299 18.9567 5.0692 20.4564</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">-0.39 -0.25 -0.12 0.25 0.36 -0.32 0.25 -0.06 0.49 0.02 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.06 -0.02 -0.02 -0.06 -0.01 0.00 -0.04 -0.03 -0.03 -0.07 -0.03 -0.03 -0.04 0.03 0.04 -0.02 -0.02 -0.01 -0.02 0.04 0.05 0.00 0.03 0.04 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.02 -0.04 0.01 0.03 0.00 -0.02 0.05 -0.04 0.01 0.04 0.00 -0.01 0.06 -0.02 0.00 0.06 -0.01 0.00 -0.06 -0.02 -0.02 -0.09 -0.04 -0.05 -0.06 -0.03 -0.03 -0.07 -0.04 -0.05 -0.07 -0.03 -0.03 -0.09 -0.08 -0.06 -0.06 -0.03 -0.03 -0.02 0.05 0.05 -0.02 0.07 0.08 0.01 0.03 0.05 0.01 -0.05 0.01 0.02 0.02 -0.03 0.05 -0.06 0.02 0.04 0.01 -0.02 0.07 -0.03 0.00 0.07 0.26 0.09 0.03 0.26 0.00 0.01 0.16 0.14 0.03 -0.03 -0.07 0.00 -0.04 -0.08 0.00 -0.03 -0.09 0.00 -0.04 -0.09 -0.03 -0.01 -0.08 -0.03 -0.04 -0.07 0.01 0.07 -0.02 -0.01 -0.05 -0.12 -0.05 0.11 -0.01 -0.01 -0.01 -0.11 -0.05 0.07 -0.05 -0.03 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="5.304892"
                        y3="3.156957"
                        z3="1.371702"/>
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                        y3="-2.126731"
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                        y3="-1.246199"
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                        id="a28"
                        x3="1.242846"
                        y3="-4.639119"
                        z3="1.559599"/>
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                        id="a29"
                        x3="1.692805"
                        y3="-3.521759"
                        z3="2.886017"/>
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                        id="a30"
                        x3="2.965937"
                        y3="-4.287822"
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                        id="a31"
                        x3="3.697922"
                        y3="0.943939"
                        z3="1.958603"/>
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                        id="a32"
                        x3="0.104811"
                        y3="-1.713119"
                        z3="1.605067"/>
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                        id="a33"
                        x3="2.291473"
                        y3="-1.316527"
                        z3="-1.481342"/>
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                        id="a34"
                        x3="2.543058"
                        y3="0.69918"
                        z3="-2.904078"/>
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                        id="a35"
                        x3="3.365602"
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                        z3="-1.924502"/>
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                        id="a36"
                        x3="-4.040105"
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                        z3="-2.385449"/>
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                        id="a38"
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                        id="a39"
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                        y3="-0.450052"
                        z3="-2.449918"/>
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                        id="a40"
                        x3="-7.762201"
                        y3="0.651149"
                        z3="-0.420749"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16F3NO/c1-14(12-16-8-5-9-17(13-16)19(20,21)22)23-18(24)11-10-15-6-3-2-4-7-15/h2-9,13-14,23H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,24,22,23,13,20,21,11,14,19,17,7,10,6,18,8,12,16,15,1,2,3,5,4/E:(3,4)(6,7)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.3,15.3,16.3,17.3,18.3,24.1/rA:40FFFO1NCCC3CC3C3C3C3C3CC3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s8;s8;s10;s11;s12s13;s1s2s3s12;s4s5;s16;;s17s18;s18;s18;s20;s21;s22s23;s6;s7;s7;s9;s9;s9;s10;s5;s11;s13;s14;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
