<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-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="-4.61065"
                        y3="0.56759"
                        z3="-0.02395"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.15233"
                        y3="1.9533"
                        z3="-0.65954"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.56864"
                        y3="0.23988"
                        z3="-1.82899"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.43369"
                        y3="-0.41161"
                        z3="-1.66197"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.68739"
                        y3="0.15077"
                        z3="0.2757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4480"
                        y3="-0.72363"
                        z3="-0.24707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2289"
                        y3="0.46193"
                        z3="0.35759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03428"
                        y3="-0.77653"
                        z3="0.2960"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99364"
                        y3="-0.07739"
                        z3="-0.34833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24288"
                        y3="-1.51519"
                        z3="1.45454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2971"
                        y3="-0.12523"
                        z3="0.16437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.51809"
                        y3="1.24731"
                        z3="0.86866"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54383"
                        y3="-1.55549"
                        z3="1.96302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57614"
                        y3="-0.86379"
                        z3="1.32183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.37846"
                        y3="0.63153"
                        z3="-0.55604"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.98725"
                        y3="1.03719"
                        z3="0.50689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13136"
                        y3="-1.53151"
                        z3="-2.51593"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.97784"
                        y3="-1.69114"
                        z3="-0.0878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.95099"
                        y3="0.59329"
                        z3="1.42634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93732"
                        y3="1.39592"
                        z3="-0.17462"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94321"
                        y3="0.01455"
                        z3="-0.7117"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7564"
                        y3="0.49473"
                        z3="-1.25254"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.55625"
                        y3="-2.05723"
                        z3="1.96253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.19159"
                        y3="2.26204"
                        z3="0.55073"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3887"
                        y3="1.19926"
                        z3="1.97374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75728"
                        y3="-2.12974"
                        z3="2.8646"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.58568"
                        y3="-0.90897"
                        z3="1.73278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.32012"
                        y3="0.02445"
                        z3="0.77344"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.17194"
                        y3="1.16962"
                        z3="-0.56495"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.62846"
                        y3="1.74557"
                        z3="1.0431"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.13915"
                        y3="-1.9335"
                        z3="-2.29051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.90292"
                        y3="-2.3012"
                        z3="-2.42248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.15032"
                        y3="-1.08118"
                        z3="-3.51622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.1297095999999</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/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/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-30052.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=000192913.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">000192913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 16 14 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="33">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 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="33">1 1 1 0 2 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="33">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 15 15 6 17 7 12 21 7 8 18 19 20 9 10 11 22 13 23 14 15 16 24 25 14 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3437 1.345 1.3454 1.449 1.4404 1.4936 1.498 1.0291 1.543 1.5154 1.1145 1.1121 1.1138 1.4002 1.4017 1.4015 1.096 1.3974 1.0911 1.4011 1.5037 1.5276 1.1124 1.1137 1.3983 1.09 1.0909 1.0989 1.0957 1.0957 1.094 1.0938 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 7 7 12 4 4 4 7 7 8 5 5 5 6 6 19 6 6 9 8 8 11 8 8 13 9 9 14 5 5 5 16 16 24 10 10 14 11 11 13 1 1 1 2 2 3 12 12 12 28 28 29 4 4 4 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 12 21 21 7 8 18 8 18 18 6 19 20 19 20 20 9 10 10 11 22 22 13 23 23 14 15 15 16 24 25 24 25 25 14 26 26 13 27 27 2 3 11 3 11 11 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">114.4286 111.5497 108.8413 109.8066 102.8376 110.3809 109.3398 111.0095 111.7396 111.2228 108.2184 108.7436 113.8373 109.9305 108.9386 107.1415 120.1678 119.9395 119.889 119.8274 118.7755 121.3964 120.0034 120.1193 119.8771 120.3602 118.4507 121.1892 109.8096 113.069 107.2633 109.882 109.9264 106.7908 120.4111 119.8985 119.6904 119.508 121.1535 119.3385 103.3803 103.3677 116.475 103.7125 114.2395 114.1089 111.141 112.1587 110.9786 107.3154 107.4494 107.5752 110.7249 110.3889 102.578 111.3194 110.7532 110.7642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 17 17 6 6 6 12 12 12 21 21 21 7 7 7 21 21 21 4 4 4 8 8 8 18 18 18 4 4 7 7 18 18 6 6 10 10 6 6 9 9 8 8 22 22 8 8 23 23 9 9 15 15 9 9 9 14 14 14 5 5 5 24 24 24 25 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 18 31 32 33 6 19 20 6 19 20 16 24 25 16 24 25 5 19 20 5 19 20 5 19 20 9 10 9 10 9 10 11 22 11 22 13 23 13 23 14 15 14 15 14 26 14 26 13 27 13 27 1 2 3 1 2 3 28 29 30 28 29 30 28 29 30 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">161.945 -79.5697 43.0907 60.6239 -63.1096 178.827 -178.9367 -59.5531 59.8 59.7515 179.1351 -61.5118 -168.1288 -45.0148 72.4465 -47.3797 75.7342 -166.8044 -85.7583 155.6093 38.4884 156.1981 37.5657 -79.5553 31.4055 -87.2269 155.6522 -24.2143 156.4831 89.1507 -90.1519 -145.7656 34.9318 -179.6435 0.6625 -0.3405 179.9655 179.4482 -0.3824 0.1437 -179.6869 0.2999 -179.6986 179.9857 -0.0129 0.0969 -179.9453 179.928 -0.1142 -0.0604 179.9259 179.938 -0.0756 -179.4528 -58.9381 60.1598 0.5487 121.0634 -119.8387 -52.61 67.5248 -172.1214 -177.5802 -57.4454 62.9084 65.1713 -174.6939 -54.34 -0.1384 179.875 179.9038 -0.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7899 LenP2D= 25639.</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= 202 RedAO= T EigKep= 7.98D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 8 out of a maximum of 173</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="93">0.00202 0.00315 0.00400 0.00420 0.00570 0.00718 0.01012 0.01144 0.01461 0.01547 0.01983 0.02061 0.02076 0.02084 0.02092 0.02098 0.02108 0.02118 0.04188 0.04675 0.05114 0.05442 0.05496 0.05575 0.05601 0.05800 0.07761 0.08753 0.09140 0.10021 0.10327 0.10545 0.10639 0.11412 0.12522 0.12700 0.15885 0.15939 0.15999 0.16000 0.16000 0.16001 0.16011 0.16051 0.16078 0.16287 0.17402 0.19315 0.21862 0.22006 0.22099 0.22802 0.23500 0.23622 0.24380 0.24820 0.25001 0.25025 0.25282 0.27612 0.28811 0.29914 0.30668 0.32124 0.32139 0.32222 0.32355 0.32453 0.32614 0.33761 0.33823 0.34035 0.34146 0.34180 0.34231 0.34360 0.34424 0.34683 0.34756 0.34823 0.36643 0.38705 0.40138 0.41721 0.41850 0.43115 0.44990 0.45476 0.45871 0.46127 0.51505 0.56066 0.56386</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.76736155D-07.</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">0.00254868 0.00000362 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000183 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.67002 2.68914 2.69176 2.78704 2.77149 2.77895 2.79314 1.94660 2.91308 2.88318 2.10198 2.09306 2.11592 2.67029 2.67775 2.67221 2.07031 2.66852 2.07314 2.67093 2.83789 2.90719 2.11609 2.09487 2.66739 2.06887 2.06694 2.08628 2.09189 2.08800 2.09448 2.09704 2.08090 1.97902 2.00566 1.91754 1.95814 1.83288 1.95686 1.90775 1.95269 1.88807 1.92239 1.91710 1.90552 1.98807 1.89898 1.88462 1.86730 2.09655 2.10687 2.07916 2.09413 2.07776 2.11114 2.10653 2.08572 2.09094 2.10972 2.06906 2.10439 1.93395 1.96456 1.88555 1.90884 1.91148 1.85730 2.09804 2.09613 2.08900 2.07875 2.09733 2.10709 1.85498 1.85379 1.97732 1.83532 1.96643 1.96521 1.92599 1.93815 1.93438 1.88554 1.89821 1.88001 1.94868 1.93776 1.84958 1.90512 1.90920 1.91261 2.89704 -1.26200 0.87484 1.10515 -1.02519 -3.10069 -3.12197 -1.04103 1.04480 0.93347 3.01441 -1.18294 -3.13591 -0.99222 1.05331 -0.92885 1.21484 -3.02282 -1.10421 3.09403 1.07319 3.05210 0.96716 -1.05368 0.93153 -1.15342 3.10893 -0.65163 2.52761 1.40239 -1.70157 -2.78013 0.39911 -3.10099 0.05919 0.00356 -3.11945 3.09548 -0.04722 -0.00884 3.13164 0.00368 -3.13466 3.12633 -0.01201 0.00690 -3.14142 -3.13358 0.00129 -0.00566 3.14136 3.13262 -0.00355 -3.12532 -1.01863 1.05367 0.01952 2.12621 -2.08468 -1.01508 1.07531 -3.11890 3.09245 -1.10035 0.98863 1.06333 -3.12947 -1.04049 0.00038 3.13652 -3.13451 0.00163</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00012 0.00007 0.00006 0.00009 -0.00005 0.00005 0.00009 0.00000 -0.00008 -0.00009 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00008 -0.00008 0.00006 0.00000 -0.00007 -0.00002 0.00003 0.00010 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00004 0.00004 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00027 0.00010 -0.00022 -0.00009 0.00007 -0.00026 0.00008 0.00007 -0.00002 -0.00006 0.00003 0.00005 0.00002 -0.00003 0.00016 -0.00005 0.00006 -0.00002 0.00002 0.00001 0.00003 0.00005 0.00006 0.00000 0.00006 0.00009 0.00004 -0.00019 -0.00019 0.00020 -0.00007 -0.00036 0.00005 0.00008 0.00031 -0.00009 -0.00001 0.00005 -0.00044 0.00003 0.00027 -0.00006 0.00017 -0.00017 0.00015 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00007 0.00000 -0.00007 -0.00012 -0.00003 0.00029 -0.00012 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00002 -0.00005 -0.00007 0.00008 0.00007 0.00004 0.00001 -0.00005 0.00006 -0.00005 0.00001 0.00005 -0.00003 0.00013 -0.00016 0.00005 -0.00003 0.00004 0.00021 0.00029 0.00014 0.00033 0.00030 0.00125 0.00134 0.00127 0.00133 0.00142 0.00135 0.00129 0.00103 0.00124 0.00135 0.00108 0.00129 -0.00161 -0.00127 -0.00158 -0.00162 -0.00128 -0.00159 -0.00174 -0.00140 -0.00171 -0.00117 -0.00113 -0.00139 -0.00134 -0.00131 -0.00126 -0.00006 -0.00001 -0.00010 -0.00005 0.00009 0.00011 0.00014 0.00016 0.00001 0.00000 -0.00004 -0.00005 -0.00008 -0.00018 -0.00011 -0.00021 0.00004 0.00004 0.00005 0.00004 0.00013 0.00012 0.00014 0.00013 0.00012 0.00013 0.00096 0.00106 0.00104 0.00117 0.00126 0.00124 0.00122 0.00131 0.00129 -0.00001 0.00000 0.00009 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00021 0.00015 0.00013 0.00033 -0.00010 0.00019 -0.00001 -0.00010 -0.00011 -0.00027 -0.00002 0.00011 -0.00004 0.00010 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 0.00008 -0.00025 0.00003 -0.00007 -0.00001 -0.00005 0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 0.00002 -0.00008 -0.00013 -0.00017 0.00032 -0.00033 -0.00023 -0.00029 0.00000 0.00044 -0.00002 0.00008 -0.00014 0.00005 -0.00003 0.00020 -0.00006 0.00001 0.00003 0.00004 -0.00006 -0.00005 0.00008 -0.00003 0.00010 -0.00005 -0.00005 0.00008 0.00000 -0.00008 -0.00009 -0.00017 -0.00020 0.00018 0.00006 0.00024 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00005 -0.00011 -0.00011 0.00001 0.00002 0.00007 0.00011 -0.00029 0.00016 0.00005 0.00015 -0.00010 0.00003 0.00004 0.00015 -0.00026 0.00002 0.00001 0.00003 0.00079 0.00102 0.00093 0.00046 0.00030 0.00034 -0.00050 -0.00032 -0.00029 -0.00020 -0.00001 0.00002 -0.00175 -0.00171 -0.00164 -0.00173 -0.00169 -0.00162 -0.00011 -0.00021 -0.00029 0.00013 0.00004 -0.00005 -0.00024 -0.00033 -0.00041 -0.00159 -0.00208 -0.00178 -0.00226 -0.00145 -0.00194 -0.00018 0.00006 0.00030 0.00054 0.00029 0.00031 -0.00019 -0.00017 -0.00019 -0.00007 -0.00043 -0.00032 -0.00003 0.00007 -0.00005 0.00005 -0.00004 0.00003 -0.00015 -0.00008 0.00065 0.00056 0.00071 0.00076 0.00068 0.00082 0.00131 0.00141 0.00159 0.00147 0.00157 0.00175 0.00104 0.00115 0.00133 0.00015 0.00007 0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00020 0.00014 0.00010 0.00037 -0.00014 0.00015 0.00026 -0.00001 -0.00033 -0.00036 0.00005 -0.00014 0.00004 0.00017 -0.00006 -0.00008 -0.00003 0.00002 0.00000 0.00004 -0.00010 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00008 0.00011 -0.00004 -0.00032 -0.00036 0.00052 -0.00040 -0.00059 -0.00023 0.00008 0.00075 -0.00011 0.00007 -0.00010 -0.00039 0.00000 0.00047 -0.00012 0.00018 -0.00014 0.00020 -0.00005 -0.00008 0.00011 -0.00004 0.00007 -0.00003 -0.00004 0.00014 0.00000 -0.00014 -0.00021 -0.00021 0.00009 0.00006 0.00001 0.00027 0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00007 -0.00013 -0.00013 -0.00004 -0.00006 0.00015 0.00018 -0.00025 0.00017 0.00000 0.00020 -0.00015 0.00004 0.00008 0.00013 -0.00013 -0.00014 0.00006 0.00000 0.00083 0.00123 0.00122 0.00060 0.00063 0.00064 0.00075 0.00102 0.00098 0.00113 0.00141 0.00137 -0.00045 -0.00068 -0.00040 -0.00038 -0.00061 -0.00033 -0.00173 -0.00148 -0.00187 -0.00149 -0.00124 -0.00164 -0.00198 -0.00173 -0.00213 -0.00277 -0.00321 -0.00317 -0.00360 -0.00276 -0.00320 -0.00023 0.00006 0.00020 0.00049 0.00037 0.00042 -0.00006 -0.00001 -0.00018 -0.00007 -0.00047 -0.00037 -0.00011 -0.00011 -0.00016 -0.00016 0.00001 0.00007 -0.00010 -0.00004 0.00078 0.00069 0.00085 0.00089 0.00079 0.00095 0.00227 0.00247 0.00263 0.00263 0.00283 0.00299 0.00226 0.00246 0.00262 0.00014 0.00008 0.00013 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.67022 2.68928 2.69186 2.78741 2.77136 2.77910 2.79340 1.94659 2.91275 2.88283 2.10203 2.09292 2.11596 2.67046 2.67769 2.67213 2.07028 2.66854 2.07314 2.67097 2.83779 2.90717 2.11609 2.09484 2.66735 2.06888 2.06692 2.08632 2.09190 2.08799 2.09456 2.09716 2.08086 1.97870 2.00530 1.91806 1.95774 1.83229 1.95663 1.90783 1.95344 1.88796 1.92246 1.91700 1.90513 1.98807 1.89945 1.88450 1.86748 2.09641 2.10707 2.07911 2.09405 2.07787 2.11111 2.10660 2.08569 2.09090 2.10987 2.06906 2.10425 1.93374 1.96435 1.88564 1.90891 1.91149 1.85757 2.09806 2.09611 2.08900 2.07865 2.09736 2.10717 1.85485 1.85366 1.97727 1.83526 1.96658 1.96539 1.92574 1.93832 1.93439 1.88574 1.89806 1.88005 1.94876 1.93789 1.84946 1.90498 1.90927 1.91261 2.89786 -1.26077 0.87606 1.10575 -1.02456 -3.10006 -3.12123 -1.04001 1.04578 0.93461 3.01583 -1.18157 -3.13636 -0.99289 1.05290 -0.92923 1.21423 -3.02315 -1.10594 3.09255 1.07132 3.05061 0.96592 -1.05532 0.92955 -1.15515 3.10680 -0.65439 2.52440 1.39922 -1.70517 -2.78289 0.39591 -3.10122 0.05924 0.00376 -3.11896 3.09586 -0.04680 -0.00890 3.13163 0.00350 -3.13473 3.12585 -0.01238 0.00678 -3.14153 -3.13374 0.00113 -0.00565 3.14143 3.13251 -0.00359 -3.12453 -1.01794 1.05451 0.02041 2.12700 -2.08373 -1.01281 1.07778 -3.11627 3.09508 -1.09752 0.99162 1.06559 -3.12701 -1.03787 0.00052 3.13660 -3.13437 0.00170</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">0.000117 0.000028 0.009497 0.002549</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">-5.285612e-07</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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 15 15 6 17 7 12 21 7 8 18 19 20 9 10 11 22 13 23 14 15 16 24 25 14 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4129 1.423 1.4244 1.4748 1.4666 1.4706 1.4781 1.0301 1.5415 1.5257 1.1123 1.1076 1.1197 1.4131 1.417 1.4141 1.0956 1.4121 1.0971 1.4134 1.5017 1.5384 1.1198 1.1086 1.4115 1.0948 1.0938 1.104 1.107 1.1049 1.1084 1.1097 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 7 7 12 4 4 4 7 7 8 5 5 5 6 6 19 6 6 9 8 8 11 8 8 13 9 9 14 5 5 5 16 16 24 10 10 14 11 11 13 1 1 1 2 2 3 12 12 12 28 28 29 4 4 4 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 12 21 21 7 8 18 8 18 18 6 19 20 19 20 20 9 10 10 11 22 22 13 23 23 14 15 15 16 24 25 24 25 25 14 26 26 13 27 27 2 3 11 3 11 11 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">113.3893 114.9161 109.8668 112.1929 105.0163 112.1199 109.3061 111.8808 108.1785 110.1447 109.8418 109.1781 113.9081 108.8033 107.9807 106.9883 120.1236 120.7149 119.1269 119.985 119.0467 120.9596 120.6952 119.503 119.8018 120.8783 118.5486 120.5729 110.8074 112.561 108.034 109.3687 109.5197 106.4155 120.209 120.0993 119.6906 119.1034 120.1682 120.7276 106.2826 106.2141 113.2918 105.156 112.6683 112.5983 110.3511 111.0477 110.832 108.0335 108.7596 107.7168 111.6511 111.0256 105.9734 109.1552 109.3892 109.5846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">17 17 17 6 6 6 12 12 12 21 21 21 7 7 7 21 21 21 4 4 4 8 8 8 18 18 18 4 4 7 7 18 18 6 6 10 10 6 6 9 9 8 8 22 22 8 8 23 23 9 9 15 15 9 9 9 14 14 14 5 5 5 24 24 24 25 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 6 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 8 18 31 32 33 6 19 20 6 19 20 16 24 25 16 24 25 5 19 20 5 19 20 5 19 20 9 10 9 10 9 10 11 22 11 22 13 23 13 23 14 15 14 15 14 26 14 26 13 27 13 27 1 2 3 1 2 3 28 29 30 28 29 30 28 29 30 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">165.9879 -72.3073 50.1245 63.3206 -58.7389 -177.6567 -178.8758 -59.6467 59.8626 53.4841 172.7132 -67.7775 -179.6742 -56.8498 60.35 -53.219 69.6054 -173.1948 -63.2667 177.2748 61.4893 174.8725 55.414 -60.3715 53.3725 -66.086 178.1285 -37.3354 144.8212 80.3508 -97.4926 -159.2895 22.8671 -177.6734 3.3912 0.2041 -178.7313 177.3582 -2.7056 -0.5064 179.4298 0.2107 -179.603 179.1253 -0.6884 0.3952 -179.9904 -179.5408 0.0736 -0.3242 179.9867 179.4857 -0.2034 -179.0674 -58.3631 60.3706 1.1183 121.8227 -119.4436 -58.1598 61.6106 -178.6998 177.1842 -63.0453 56.6442 60.9242 -179.3053 -59.6157 0.022 179.7093 -179.5939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-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="-4.610648"
                                 y3="0.567594"
                                 z3="-0.023951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.152332"
                                 y3="1.953303"
                                 z3="-0.65954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.568644"
                                 y3="0.239875"
                                 z3="-1.828994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.433692"
                                 y3="-0.411607"
                                 z3="-1.66197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.687386"
                                 y3="0.150771"
                                 z3="0.2757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.447995"
                                 y3="-0.723633"
                                 z3="-0.24707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.228899"
                                 y3="0.461934"
                                 z3="0.357589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.034279"
                                 y3="-0.776534"
                                 z3="0.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.993642"
                                 y3="-0.07739"
                                 z3="-0.34833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.242879"
                                 y3="-1.515192"
                                 z3="1.454543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.297102"
                                 y3="-0.125226"
                                 z3="0.164372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.518089"
                                 y3="1.247313"
                                 z3="0.868662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.543831"
                                 y3="-1.555488"
                                 z3="1.963015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.576136"
                                 y3="-0.863788"
                                 z3="1.321831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.378462"
                                 y3="0.631528"
                                 z3="-0.55604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.987246"
                                 y3="1.03719"
                                 z3="0.506887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.131362"
                                 y3="-1.53151"
                                 z3="-2.51593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.977841"
                                 y3="-1.691138"
                                 z3="-0.087804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.95099"
                                 y3="0.593294"
                                 z3="1.426341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.937317"
                                 y3="1.395921"
                                 z3="-0.174615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.943207"
                                 y3="0.014552"
                                 z3="-0.711699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.756398"
                                 y3="0.494726"
                                 z3="-1.25254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.556249"
                                 y3="-2.057233"
                                 z3="1.962527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.19159"
                                 y3="2.262038"
                                 z3="0.550725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.388697"
                                 y3="1.199258"
                                 z3="1.973737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.757276"
                                 y3="-2.129735"
                                 z3="2.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.585682"
                                 y3="-0.908973"
                                 z3="1.732782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.320115"
                                 y3="0.024453"
                                 z3="0.773444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.171935"
                                 y3="1.169618"
                                 z3="-0.564954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.628463"
                                 y3="1.745568"
                                 z3="1.043096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.139145"
                                 y3="-1.933504"
                                 z3="-2.290511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.902916"
                                 y3="-2.301202"
                                 z3="-2.422483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.150321"
                                 y3="-1.081183"
                                 z3="-3.516219">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.1297095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.109703 0.000000 2.109823 2.115839 0.000000 6.338453 5.256356 5.047345 0.000000 8.313898 7.134812 7.555637 3.024892 0.000000 6.198726 5.338457 5.347663 1.448967 2.460232 0.000000 6.850996 5.675947 6.200158 2.339668 1.493557 1.543047 0.000000 4.846070 4.303435 4.304619 2.434168 3.769018 1.515360 2.520705 0.000000 3.688354 2.980018 2.987249 2.780162 4.727948 2.527741 3.342748 1.400209 0.000000 5.059777 4.996471 4.992253 3.706945 4.428554 2.526085 3.349929 1.401661 2.425133 0.000000 2.422387 2.393853 2.392410 4.163696 5.991883 3.814856 4.568016 2.424225 1.401485 2.795779 0.000000 9.197424 7.852973 8.584144 4.320835 1.498024 3.815097 2.473541 4.952621 5.797852 5.535477 6.987612 0.000000 4.226213 4.666550 4.658597 4.828522 5.755344 3.811493 4.569560 2.424075 2.798178 1.397370 2.418302 6.767583 0.000000 2.828290 3.491967 3.482936 5.018591 6.430819 4.321426 5.076974 2.806102 2.431491 2.426114 1.401087 7.415534 1.398292 0.000000 1.343685 1.344967 1.345352 5.046587 7.130857 5.022610 5.683835 3.788854 2.496613 4.299155 1.503665 8.047638 3.807171 2.531027 0.000000 10.621566 9.259141 9.869503 5.247648 2.475589 4.926840 3.805047 6.226707 7.120848 6.799056 8.372512 1.527565 8.096876 8.809618 9.434557 0.000000 6.602036 5.825817 5.069491 1.440428 4.142044 2.429125 3.665449 3.111355 3.365798 4.201602 4.573403 5.535995 5.217105 5.377714 5.372003 6.270188 0.000000 6.965209 6.318822 6.125688 2.100309 2.539155 1.114526 2.212945 2.182026 3.391426 2.709500 4.559694 4.000273 4.077552 4.838418 5.856962 4.885976 2.576394 0.000000 6.720052 5.678417 6.417824 3.288630 2.129524 2.188060 1.112079 2.613021 3.502875 3.042954 4.489446 2.707165 4.137518 4.756982 5.686331 4.163388 4.552810 2.740800 0.000000 6.601869 5.142991 5.864215 2.394373 2.194521 2.176510 1.113819 2.926191 3.285018 3.985221 4.512106 2.787633 5.039709 5.264684 5.383984 4.122506 3.834211 3.088545 1.790938 0.000000 8.599261 7.355824 7.597830 2.717037 1.029056 2.643271 2.069391 4.113513 4.951057 4.955405 6.303054 2.085121 6.302913 6.885387 7.349267 2.590142 3.681308 2.676058 2.979108 2.494040 0.000000 4.045984 2.866984 2.882009 2.405320 4.711798 2.711958 3.391989 2.153891 1.095991 3.410538 2.183060 5.734640 3.893998 3.432840 2.716440 6.990464 3.043916 3.689265 3.809996 3.038120 4.754930 0.000000 6.126389 6.059142 6.055335 4.076146 4.186250 2.730571 3.423417 2.165630 3.414967 1.091083 3.886853 5.273779 2.159186 3.412717 5.390229 6.417949 4.545736 2.521667 3.042711 4.289405 4.786989 4.309547 0.000000 8.982248 7.449379 8.365013 4.432877 2.187992 4.132556 2.670175 5.155680 5.759154 5.894817 6.924697 1.112363 7.033002 7.494499 7.822351 2.174064 5.758505 4.575588 2.927746 2.521512 2.589711 5.554974 5.819363 0.000000 9.240020 8.023082 8.871328 4.954322 2.115299 4.156588 2.796481 5.067496 5.999283 5.393449 7.051806 1.113662 6.540920 7.293150 8.188458 2.175609 6.182591 4.291453 2.570846 3.265480 2.968763 6.113692 5.029167 1.786985 0.000000 4.874530 5.571081 5.561109 5.798627 6.445732 4.683308 5.375076 3.411529 3.888210 2.158546 3.405980 7.400569 1.090034 2.157149 4.685466 8.692862 6.136139 4.781230 4.820240 5.942819 7.062817 4.984014 2.484228 7.747948 7.046192 0.000000 2.513348 3.755479 3.742511 6.079953 7.492908 5.412215 6.130244 3.896922 3.426548 3.408702 2.175915 8.430147 2.154099 1.090920 2.766729 9.845370 6.378841 5.905853 5.745037 6.281259 7.969476 4.345960 4.304286 8.481658 8.251874 2.472719 0.000000 10.973259 9.772469 10.227739 5.477090 2.682344 5.033750 4.135502 6.354626 7.399986 6.775492 8.640012 2.179851 8.108819 8.957287 9.808082 1.098859 6.337520 4.747667 4.454111 4.689207 2.802756 7.375826 6.242554 3.096290 2.559540 8.617291 9.995821 0.000000 10.812919 9.357621 9.866159 5.114163 2.813846 5.099123 4.110892 6.496120 7.276500 7.241299 8.598437 2.190091 8.564454 9.177333 9.565548 1.095669 6.042332 5.099218 4.702529 4.258587 2.514546 6.995002 6.952457 2.521882 3.102542 9.247700 10.237735 1.767673 0.000000 11.350940 9.930059 10.700327 6.241509 3.432522 5.882069 4.633983 7.099466 7.959631 7.616901 9.161754 2.175400 8.861693 9.571367 10.194943 1.095664 7.322843 5.892212 4.832532 4.859210 3.645041 7.833947 7.223464 2.539197 2.486182 9.415756 10.575964 1.769188 1.768039 0.000000 5.826948 5.348005 4.322531 2.094537 4.849707 2.711554 4.137346 2.835422 2.915550 3.787658 3.902771 6.266827 4.589966 4.643927 4.686293 7.130971 1.094033 2.879490 4.845872 4.335379 4.556145 2.788491 4.275233 6.488259 6.786509 5.496370 5.577713 7.171179 7.000105 8.170664 0.000000 7.510623 6.838444 6.061953 2.090244 4.059150 2.725454 3.933190 3.634084 4.199702 4.500398 5.391367 5.501157 5.627499 6.012317 6.322774 6.033889 1.093825 2.414232 4.816001 4.326987 3.528780 4.032112 4.593620 5.907720 6.144842 6.432702 7.023478 5.927417 5.807024 7.121614 1.806518 0.000000 6.935645 5.990120 5.182717 1.991700 4.725787 3.302088 4.307079 3.983889 3.954706 5.180526 5.132770 5.999245 6.124167 6.110685 5.675025 6.638428 1.097147 3.579227 5.279568 4.233406 4.106845 3.353104 5.596629 6.080006 6.769572 7.090023 7.071873 6.808114 6.244412 7.667328 1.803133 1.803082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8295951 0.1931583 0.1862261</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-10.14505 -9.95986 -9.94274 -9.93678 -9.92802 -9.92799 -9.92426 -9.92422 -9.92333 -9.92220 -9.91742 -9.88224 -1.23597 -1.12889 -1.12596 -0.95498 -0.81933 -0.81287 -0.73952 -0.71689 -0.68661 -0.65531 -0.63963 -0.60695 -0.57903 -0.57839 -0.54664 -0.54395 -0.52815 -0.52409 -0.50678 -0.46529 -0.45786 -0.43240 -0.43219 -0.41648 -0.40908 -0.40674 -0.39951 -0.39893 -0.39460 -0.37880 -0.37489 -0.36687 -0.36450 -0.35740 -0.35249 -0.33997 -0.33643 -0.33606 -0.32471 -0.32297 -0.31493 -0.30697 -0.30124 -0.27157 -0.25284 -0.24233 -0.21915 -0.17264</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07008 -0.05543 0.04818 0.06031 0.07108 0.07289 0.08378 0.09518 0.10112 0.10523 0.11667 0.12416 0.12800 0.13012 0.13535 0.13915 0.14923 0.15687 0.16092 0.16689 0.16935 0.17265 0.17479 0.18549 0.19226 0.19536 0.20326 0.20783 0.21940 0.22166 0.22457 0.23779 0.24627 0.25463 0.25938 0.27037 0.28157 0.28295 0.28552 0.29147 0.29453 0.30234 0.30941 0.32678 0.32867 0.34122 0.34889 0.35424 0.37019 0.37788 0.38748 0.38805 0.39748 0.40350 0.41465 0.41748 0.43837 0.44746 0.45575 0.46661 0.48192 0.50056 0.50761 0.52394 0.54354 0.56752 0.60813 0.61865 0.62168 0.64545 0.65210 0.67778 0.71352 0.73210 0.74087 0.76199 0.77058 0.78373 0.80688 0.84489 0.86948 0.87223 0.88312 0.89827 0.90030 0.92222 0.93891 0.96001 0.96954 0.97094 0.98223 1.00282 1.02418 1.03079 1.03550 1.05059 1.06570 1.07333 1.08804 1.09413 1.10623 1.10792 1.11511 1.13053 1.13457 1.15056 1.15378 1.17812 1.20036 1.22531 1.27721 1.31734 1.34955 1.38088 1.48050 1.57414 1.74387 1.80079 1.90112 2.22502 22.25927 22.40913 22.51110 22.52794 22.54325 22.55393 22.60406 22.63034 22.65191 22.66576 22.71133 22.79029 31.51321 41.54668 52.92201 52.96611 53.08184</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="202">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-24.29886 -24.29434 -24.29411 -18.76887 -13.97923 -10.14505 -9.95986 -9.94274 -9.93678 -9.92802 -9.92799 -9.92426 -9.92422 -9.92333 -9.92220 -9.91742 -9.88224 -1.23597 -1.12889 -1.12596 -0.95498 -0.81933 -0.81287 -0.73952 -0.71689 -0.68661 -0.65531 -0.63963 -0.60695 -0.57903 -0.57839 -0.54664 -0.54395 -0.52815 -0.52409 -0.50678 -0.46529 -0.45786 -0.43240 -0.43219 -0.41648 -0.40908 -0.40674 -0.39951 -0.39893 -0.39460 -0.37880 -0.37489 -0.36687 -0.36450 -0.35740 -0.35249 -0.33997 -0.33643 -0.33606 -0.32471 -0.32297 -0.31493 -0.30697 -0.30124 -0.27157 -0.25284 -0.24233 -0.21915 -0.17264 -0.07008 -0.05543 0.04818 0.06031 0.07108 0.07289 0.08378 0.09518 0.10112 0.10523 0.11667 0.12416 0.12800 0.13012 0.13535 0.13915 0.14923 0.15687 0.16092 0.16689 0.16935 0.17265 0.17479 0.18549 0.19226 0.19536 0.20326 0.20783 0.21940 0.22166 0.22457 0.23779 0.24627 0.25463 0.25938 0.27037 0.28157 0.28295 0.28552 0.29147 0.29453 0.30234 0.30941 0.32678 0.32867 0.34122 0.34889 0.35424 0.37019 0.37788 0.38748 0.38805 0.39748 0.40350 0.41465 0.41748 0.43837 0.44746 0.45575 0.46661 0.48192 0.50056 0.50761 0.52394 0.54354 0.56752 0.60813 0.61865 0.62168 0.64545 0.65210 0.67778 0.71352 0.73210 0.74087 0.76199 0.77058 0.78373 0.80688 0.84489 0.86948 0.87223 0.88312 0.89827 0.90030 0.92222 0.93891 0.96001 0.96954 0.97094 0.98223 1.00282 1.02418 1.03079 1.03550 1.05059 1.06570 1.07333 1.08804 1.09413 1.10623 1.10792 1.11511 1.13053 1.13457 1.15056 1.15378 1.17812 1.20036 1.22531 1.27721 1.31734 1.34955 1.38088 1.48050 1.57414 1.74387 1.80079 1.90112 2.22502 22.25927 22.40913 22.51110 22.52794 22.54325 22.55393 22.60406 22.63034 22.65191 22.66576 22.71133 22.79029 31.51321 41.54668 52.92201 52.96611 53.08184</array>
                     <matrix cols="202"
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                        <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">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                        <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>
                     </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="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9252 -2.1566 1.2867</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8553</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.4428 -98.4348 -95.0984</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1601 -7.7985 0.7303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7842 2.2239 5.5602 7.1601 -7.7985 0.7303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.2624 17.8877 8.9389 0.6963 7.3549 20.2481 -8.9002 -7.9308 5.9863 11.6505</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5800.6184 -769.2361 -922.9329 30.5211 -211.9479 -125.1357 16.2372 -150.5268 9.2973 -1074.9520 -1096.7617 -258.5989 23.7576 -50.0072 -29.6722</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="-4.565152"
                                 y3="0.788396"
                                 z3="0.046339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.893573"
                                 y3="2.252454"
                                 z3="-0.413172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.400416"
                                 y3="0.620085"
                                 z3="-1.893841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.611924"
                                 y3="-0.585959"
                                 z3="-1.579204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.66116"
                                 y3="0.303613"
                                 z3="0.166943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.480916"
                                 y3="-0.808932"
                                 z3="-0.127218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.724189"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.244179"
                                 y3="-1.755974"
                                 z3="-2.383428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.000693"
                                 y3="-1.752972"
                                 z3="0.148247">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="2.135615"
                                 y3="0.285508"
                                 z3="1.627019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.731293"
                                 y3="1.315399"
                                 z3="0.219523">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="3.761659"
                                 y3="0.253411"
                                 z3="-0.857008">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-0.621977"
                                 y3="0.643021"
                                 z3="-1.103366">
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                                 x3="4.135248"
                                 y3="2.394742"
                                 z3="0.50019">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="4.435225"
                                 y3="1.281216"
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                                 x3="-2.028043"
                                 y3="-2.415573"
                                 z3="2.615183">
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                                 x3="-3.719383"
                                 y3="-0.893685"
                                 z3="1.548958">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="6.355844"
                                 y3="0.229018"
                                 z3="0.607862">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a29"
                                 x3="6.059377"
                                 y3="1.314064"
                                 z3="-0.78343">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="6.595729"
                                 y3="2.000599"
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                           </atom>
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                                 x3="0.175899"
                                 y3="-2.021568"
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                           </atom>
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                                 id="a32"
                                 x3="1.871689"
                                 y3="-2.632754"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a33"
                                 x3="1.426232"
                                 y3="-1.472448"
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                                 <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 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.1297095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.269095 0.000000 2.269193 2.261393 0.000000 6.533568 5.451213 5.164987 0.000000 8.241467 6.862875 7.362938 2.835444 0.000000 6.255918 5.346963 5.384278 1.474837 2.465310 0.000000 6.831902 5.546758 6.140161 2.393655 1.470555 1.541536 0.000000 4.883135 4.329342 4.335874 2.489485 3.824573 1.525714 2.541095 0.000000 3.733310 2.997824 3.013668 2.913836 4.627357 2.547256 3.293416 1.413059 0.000000 5.054505 5.030578 5.020905 3.733457 4.683492 2.558164 3.458270 1.417005 2.440055 0.000000 2.435071 2.434636 2.434790 4.296269 5.945401 3.846771 4.543196 2.448184 1.414074 2.809530 0.000000 9.110648 7.537087 8.366440 4.197434 1.478065 3.825208 2.485683 5.021762 5.700948 5.815420 6.942152 0.000000 4.192130 4.717139 4.699895 4.892540 5.989718 3.858336 4.665268 2.458631 2.825743 1.412118 2.435322 7.035418 0.000000 2.780616 3.543732 3.527804 5.127700 6.535315 4.370729 5.118934 2.845684 2.459424 2.447913 1.413395 7.538049 1.411520 0.000000 1.412913 1.423030 1.424421 5.206533 6.982725 5.052335 5.621048 3.810679 2.506906 4.311043 1.501746 7.881042 3.818797 2.532220 0.000000 10.542169 8.948121 9.640875 5.078909 2.483325 4.941059 3.830641 6.297072 7.032738 7.079193 8.335175 1.538419 8.373323 8.942086 9.272428 0.000000 6.791606 6.088546 5.240001 1.466611 4.072849 2.458337 3.735245 3.094887 3.492588 4.082764 4.675043 5.497725 5.135987 5.391492 5.553509 6.198319 0.000000 7.041254 6.349210 6.242876 2.120647 2.643302 1.112321 2.164135 2.175773 3.438857 2.675916 4.609623 4.043956 4.077893 4.875983 5.924102 4.957363 2.642291 0.000000 6.903023 5.772693 6.569325 3.363565 2.111738 2.168819 1.107600 2.739582 3.626798 3.239052 4.657223 2.740690 4.363391 4.973025 5.835479 4.153852 4.587591 2.521977 0.000000 6.320835 4.761068 5.593229 2.620082 2.179647 2.166957 1.119695 2.771050 3.019125 3.880846 4.226450 2.820324 4.879269 5.029383 5.067000 4.235661 4.055363 3.080999 1.790306 0.000000 8.392737 6.963137 7.246019 2.418154 1.030095 2.619724 2.062329 4.075362 4.737643 5.103791 6.128976 2.096661 6.416804 6.860482 7.064253 2.675995 3.564449 2.852562 2.969080 2.531624 0.000000 4.109937 2.868238 2.888789 2.593671 4.480418 2.735542 3.302559 2.168005 1.095559 3.429522 2.189469 5.497084 3.921178 3.455370 2.721999 6.762408 3.297920 3.766392 3.897066 2.782087 4.407806 0.000000 6.122819 6.097511 6.083476 4.057544 4.585353 2.760235 3.590563 2.177744 3.433479 1.097060 3.906569 5.705908 2.176581 3.439854 5.408049 6.849116 4.348530 2.439376 3.232354 4.277314 5.086422 4.333241 0.000000 8.859079 7.089344 8.103519 4.424435 2.169938 4.207451 2.779670 5.250571 5.665440 6.180193 6.861649 1.119789 7.290456 7.597559 7.619835 2.182501 5.822540 4.678003 3.117233 2.650048 2.562587 5.317058 6.251730 0.000000 9.194904 7.735049 8.714395 4.826928 2.104302 4.129605 2.730628 5.144410 5.924013 5.706177 7.044512 1.108559 6.861309 7.466120 8.064819 2.176076 6.118082 4.250903 2.516914 3.163879 2.983799 5.897114 5.500497 1.784501 0.000000 4.827142 5.631213 5.606240 5.847198 6.764236 4.734432 5.502578 3.449143 3.920533 2.177910 3.428526 7.769419 1.094800 2.172977 4.701964 9.076638 6.010708 4.770275 5.060470 5.813084 7.259492 5.015937 2.506406 8.099289 7.483807 0.000000 2.408855 3.798698 3.774401 6.188935 7.603677 5.464417 6.172712 3.939434 3.448485 3.443151 2.178954 8.560505 2.183223 1.093779 2.748938 9.988426 6.390942 5.951439 5.973071 6.029703 7.941693 4.357775 4.348227 8.579562 8.445461 2.512690 0.000000 10.949720 9.523052 10.079488 5.286987 2.731537 5.038116 4.122229 6.433891 7.347459 7.060221 8.645952 2.183325 8.402947 9.123620 9.706947 1.104011 6.246370 4.806961 4.341913 4.766288 2.979301 7.196505 6.668513 3.103708 2.523639 9.017359 10.181174 0.000000 10.669839 9.009606 9.549990 4.901346 2.770499 5.089208 4.151088 6.511543 7.135127 7.442966 8.495053 2.194398 8.754121 9.229974 9.339243 1.106979 5.930537 5.171813 4.718485 4.442772 2.531780 6.722585 7.293720 2.553002 3.104389 9.532425 10.292635 1.789109 0.000000 11.250202 9.566834 10.438225 6.088955 3.444176 5.905125 4.662605 7.185217 7.865117 7.937084 9.120574 2.190117 9.180876 9.724122 10.006261 1.104924 7.261724 5.966378 4.853706 4.943870 3.708259 7.580907 7.712791 2.507062 2.522850 9.861783 10.741319 1.795633 1.786249 0.000000 5.972128 5.574819 4.460749 2.139829 4.838992 2.774519 4.204249 2.823552 3.026139 3.669179 3.977979 6.265418 4.493312 4.631051 4.832105 7.114541 1.108351 3.028887 4.922151 4.435573 4.470523 3.010191 4.098516 6.539675 6.781886 5.359503 5.559673 7.172777 6.921356 8.159312 0.000000 7.604866 7.034858 6.199001 2.133132 4.130200 2.730143 4.016016 3.534210 4.256457 4.245323 5.402965 5.585614 5.399981 5.903794 6.431875 6.125849 1.109708 2.437119 4.757371 4.591848 3.674137 4.240801 4.233517 6.104864 6.144437 6.138833 6.910288 5.978575 5.907864 7.223303 1.807499 0.000000 7.287344 6.453494 5.480919 2.062127 4.593482 3.370957 4.438780 4.048500 4.197630 5.129301 5.358580 5.921917 6.119749 6.225453 6.012406 6.471824 1.101164 3.636655 5.402318 4.604035 3.881010 3.753913 5.443653 6.144451 6.682868 7.027603 7.184708 6.596570 6.020334 7.516033 1.803153 1.806438 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7574944 0.1940947 0.1887758</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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 7891 LenP2D= 25582.</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= 202 RedAO= T EigKep= 8.61D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</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">-894.992198009197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.102310419484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110112410287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.275539069908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173228650424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.284432383491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008893313583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.290639137327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006206753836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291467490353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000828353026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291495082738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027592385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291498018215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002935477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454392308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043625906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454577421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454553722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454622042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454625548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.291454625638</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">-895.291454625661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-895.291454626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.920664075815e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.589780147182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.558043465111e+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">Keep J ints in memory in canonical form, NReq=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.15087571e+00 -8.48452357e-01 5.06241182e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">9 9 9 8 7 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">-0.055433442 -0.016188385 0.043342844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028079380 0.069132998 0.001935384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268086 -0.032323482 -0.067577325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008472474 0.011038784 -0.004797645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005262097 0.015714802 0.005808981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296135 0.011785579 0.001702587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010104325 -0.013523398 0.011776597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006856857 -0.004669868 -0.003378445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051349 0.005929235 -0.007733428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851034 -0.003596457 0.004293268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006601423 0.002824654 -0.000301850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002142998 -0.010916078 0.003445718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855744 -0.005091404 0.009116689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011099991 0.000237072 0.003479751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023326201 -0.018904992 0.019929251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003391144 -0.000725431 0.003580732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406681 0.008055878 -0.007992438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784198 0.004253449 0.005259853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003113651 -0.001093776 -0.002572818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001824532 -0.001114689 -0.001689876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597443 -0.000286576 -0.003924139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253912 -0.000628504 0.000197964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003061405 -0.002109845 0.001000616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001469313 0.002154375 -0.002081009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486094 0.000750069 -0.003290179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148990 -0.001809526 0.002722201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003194441 0.001210469 -0.000960226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676860 -0.004051428 0.001912266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387222 0.001607249 -0.007258420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436095 0.004774187 0.002428821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007502258 -0.006826578 -0.001178180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004510846 -0.009488820 -0.001075941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834542 -0.006119561 -0.006121603</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069132998</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014273564</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">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">-895.316194074291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316292987374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098913084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316292682067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000305307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315594941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022912875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315554283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315760759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315784719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315788585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315788900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316315788899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-895.316315789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.910827276480e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.561016123510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.544330206279e+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">Keep J ints in memory in canonical form, NReq=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">
                  <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="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.910827276480D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1700.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T14:04:44.000+02:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.141591 -0.141230 -0.142707 -0.286912 -0.278527 -0.180616 -0.407302 0.452781 -0.483992 -0.430936 0.260980 -0.325164 -0.198928 -0.399926 0.231857 -0.709513 -0.518092 0.213313 0.219864 0.224224 0.257074 0.297356 0.254329 0.186245 0.209805 0.238443 0.266648 0.233305 0.211952 0.218945 0.222915 0.209689 0.235713</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">
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                               delimiter="|"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13102 0.86124 1.03056 0.90940 1.13652 1.41063 1.36496 0.34380 0.50072 0.47642 1.13104 0.86124 1.03046 0.91533 1.39141 1.10695 1.40803 0.49496 0.32825 0.49872 1.13104 0.86124 1.03039 0.91538 1.40562 1.40336 1.09714 0.50380 0.49501 0.32488 1.13239 0.85938 0.94237 0.92463 1.32732 1.11844 0.96189 0.47845 0.34988 0.20239 1.15935 0.83102 0.83344 0.75727 0.92526 1.13349 0.99045 0.12277 0.37002 0.15550 1.17444 0.81389 0.73721 0.64032 0.89926 0.93928 0.71315 0.10494 0.17160 -0.00393 1.17433 0.81415 0.73389 0.62911 0.80961 0.89482 0.92796 0.04590 0.15102 0.22066 1.17440 0.81391 0.75646 0.40085 0.90379 0.83519 0.84700 -0.16114 -0.04391 -0.00199 1.17435 0.81387 0.74907 0.59819 0.90295 0.84480 0.87116 0.04505 0.23313 0.23577 1.17440 0.81402 0.75344 0.56918 0.92250 0.84127 0.84389 0.14654 0.20468 0.16430 1.17428 0.81404 0.75443 0.39527 0.90099 0.85443 0.87673 -0.11078 0.04374 -0.00338 1.17434 0.81434 0.73272 0.60455 0.85326 0.85898 0.91107 0.04681 0.13964 0.18787 1.17440 0.81413 0.75567 0.52234 0.90731 0.84313 0.85755 -0.02606 0.16540 0.18534 1.17439 0.81404 0.75238 0.58677 0.94923 0.82603 0.83581 0.16961 0.13656 0.14160 1.17490 0.81365 0.81348 0.37897 0.77771 0.77097 0.73013 0.10346 0.09771 0.09714 1.17425 0.81435 0.72543 0.68375 0.86854 0.92631 0.91134 0.14011 0.23107 0.21277 1.17436 0.81432 0.74819 0.67118 0.94853 0.80080 0.88179 0.18764 0.11691 0.16523 0.51223 0.27431 0.51386 0.26699 0.50993 0.27935 0.49999 0.23043 0.50813 0.19875 0.51450 0.23934 0.51335 0.30425 0.51641 0.27768 0.51478 0.24767 0.51151 0.22022 0.50906 0.26150 0.51043 0.28373 0.50994 0.27892 0.51218 0.26572 0.51229 0.28048 0.51365 0.25043</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.165275 -0.166387 -0.167857 -0.297154 -0.278577 -0.190157 -0.401459 0.475425 -0.468346 -0.434228 0.300242 -0.323576 -0.199220 -0.386407 0.241882 -0.687927 -0.508960 0.213458 0.219147 0.210726 0.269582 0.293123 0.246161 0.182395 0.205916 0.237552 0.268270 0.229438 0.205840 0.211137 0.222098 0.207228 0.235910</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">8.82821591e-01 -1.11184431e+00 5.96407969e-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">2.2439 -2.8260 1.5159</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9140</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8018 -97.5878 -95.8988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3828 -6.7084 -0.0092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7056 3.5083 5.1973 8.3828 -6.7084 -0.0092</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.4830 -0.3206 4.1695 0.7783 -0.1923 22.2680 -7.7934 -12.8508 6.4901 9.8967</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5782.6368 -965.4687 -841.7167 66.7414 -133.8531 -103.7148 14.0904 -89.6956 26.9589 -1095.9989 -1064.5919 -269.1118 13.1177 -34.3694 -22.7514</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">-895.3163158</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.347E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.103E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4724174,2.6083486,3.8640689,6.2323714,-4.9875625,-0.0068247</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8828216 -1.1118443 0.596408</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="-4.56515219"
                        y3="0.78839581"
                        z3="0.0463391">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000111592 0.000007382 0.000039353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004849 0.000077760 -0.000004074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033877 0.000003952 -0.000054583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004308 0.000063455 -0.000142417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008481 -0.000151176 -0.000096836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000084355 -0.000004633 0.000207830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000086448 -0.000013398 -0.000012101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000105073 -0.000056229 -0.000028891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000034881 0.000055994 -0.000021940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020892 0.000011384 -0.000016748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011240 0.000016614 -0.000012491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029411 0.000105966 0.000111007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010349 0.000006657 -0.000013071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039021 -0.000015442 0.000022523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000193217 -0.000121069 0.000045125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009729 0.000002231 -0.000057160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007486 0.000039871 0.000036070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016695 -0.000005993 0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000039363 0.000008540 -0.000025387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001495 0.000010010 -0.000011331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000033577 0.000015292 0.000005083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007888 -0.000010377 0.000003841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000614 0.000002828 0.000001341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009368 -0.000022010 -0.000040058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013204 0.000004436 -0.000004596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001047 -0.000002623 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007993 0.000004727 -0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016069 -0.000009020 0.000016104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004825 0.000019613 0.000002357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002689 -0.000021006 0.000010821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017045 -0.000012380 0.000004022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002920 -0.000022593 0.000005601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003205 0.000011236 0.000020999</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.89357342"
                        y3="2.2524541"
                        z3="-0.41317222"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.40041637"
                        y3="0.6200854"
                        z3="-1.89384069"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.6119238"
                        y3="-0.58595934"
                        z3="-1.57920399"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.66116035"
                        y3="0.30361323"
                        z3="0.16694328"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48091575"
                        y3="-0.80893222"
                        z3="-0.12721769"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.23664414"
                        y3="0.36467907"
                        z3="0.52688098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.022115"
                        y3="-0.86360507"
                        z3="0.31630606"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.93350363"
                        y3="-0.01204527"
                        z3="-0.28233682"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.38497115"
                        y3="-1.73114118"
                        z3="1.3601281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27486235"
                        y3="-0.0301909"
                        z3="0.16491359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.49910974"
                        y3="1.36774638"
                        z3="0.75866806"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72418917"
                        y3="-1.74140813"
                        z3="1.80786488"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6787996"
                        y3="-0.88930163"
                        z3="1.21202864"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.26554807"
                        y3="0.88165753"
                        z3="-0.50015334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.96477499"
                        y3="1.21915781"
                        z3="0.31540881"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.24417856"
                        y3="-1.75597377"
                        z3="-2.38342842"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0006928"
                        y3="-1.75297158"
                        z3="0.14824655"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13561467"
                        y3="0.28550817"
                        z3="1.62701854"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73129321"
                        y3="1.31539936"
                        z3="0.21952271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.76165881"
                        y3="0.25341106"
                        z3="-0.85700798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.62197716"
                        y3="0.64302095"
                        z3="-1.10336569"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.34979592"
                        y3="-2.40161051"
                        z3="1.82286986"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.13524777"
                        y3="2.39474194"
                        z3="0.50018962"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43522463"
                        y3="1.28121638"
                        z3="1.86199634"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.02804275"
                        y3="-2.41557341"
                        z3="2.61518264"/>
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                        id="a27"
                        x3="-3.71938252"
                        y3="-0.89368451"
                        z3="1.54895807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.35584401"
                        y3="0.229018"
                        z3="0.60786248"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.0593773"
                        y3="1.31406428"
                        z3="-0.78342972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.59572864"
                        y3="2.00059877"
                        z3="0.77595595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.17589883"
                        y3="-2.0215682"
                        z3="-2.254281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.87168928"
                        y3="-2.63275445"
                        z3="-2.12086967"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.42623219"
                        y3="-1.47244807"
                        z3="-3.43177603"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.1297095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16F3NO)]</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="-4.56515"
                        y3="0.7884"
                        z3="0.04634"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.89357"
                        y3="2.25245"
                        z3="-0.41317"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.40042"
                        y3="0.62009"
                        z3="-1.89384"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.61192"
                        y3="-0.58596"
                        z3="-1.5792"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.66116"
                        y3="0.30361"
                        z3="0.16694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48092"
                        y3="-0.80893"
                        z3="-0.12722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.23664"
                        y3="0.36468"
                        z3="0.52688"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02212"
                        y3="-0.86361"
                        z3="0.31631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9335"
                        y3="-0.01205"
                        z3="-0.28234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.38497"
                        y3="-1.73114"
                        z3="1.36013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27486"
                        y3="-0.03019"
                        z3="0.16491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.49911"
                        y3="1.36775"
                        z3="0.75867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72419"
                        y3="-1.74141"
                        z3="1.80787"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6788"
                        y3="-0.8893"
                        z3="1.21203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.26555"
                        y3="0.88166"
                        z3="-0.50015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.96478"
                        y3="1.21916"
                        z3="0.31541"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.24418"
                        y3="-1.75597"
                        z3="-2.38343"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.00069"
                        y3="-1.75297"
                        z3="0.14825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13562"
                        y3="0.28551"
                        z3="1.62702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73129"
                        y3="1.3154"
                        z3="0.21952"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.76166"
                        y3="0.25341"
                        z3="-0.85701"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.62198"
                        y3="0.64302"
                        z3="-1.10337"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3498"
                        y3="-2.40161"
                        z3="1.82287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.13525"
                        y3="2.39474"
                        z3="0.50019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43522"
                        y3="1.28122"
                        z3="1.8620"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.02804"
                        y3="-2.41557"
                        z3="2.61518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.71938"
                        y3="-0.89369"
                        z3="1.54896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.35584"
                        y3="0.22902"
                        z3="0.60786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.05938"
                        y3="1.31406"
                        z3="-0.78343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.59573"
                        y3="2.0006"
                        z3="0.77596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1759"
                        y3="-2.02157"
                        z3="-2.25428"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.87169"
                        y3="-2.63275"
                        z3="-2.12087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.42623"
                        y3="-1.47245"
                        z3="-3.43178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.1297095999999</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/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/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-30642.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=000192913-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">000192913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 16 14 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="33">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 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="33">1 1 1 0 2 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="33">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">0.000306 0.000067 0.135630 0.029815</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">-3.280718e-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">1230.2868649010</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-4.565152"
                                 y3="0.788396"
                                 z3="0.046339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.893573"
                                 y3="2.252454"
                                 z3="-0.413172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.400416"
                                 y3="0.620085"
                                 z3="-1.893841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.611924"
                                 y3="-0.585959"
                                 z3="-1.579204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.66116"
                                 y3="0.303613"
                                 z3="0.166943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.480916"
                                 y3="-0.808932"
                                 z3="-0.127218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.236644"
                                 y3="0.364679"
                                 z3="0.526881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.022115"
                                 y3="-0.863605"
                                 z3="0.316306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.933504"
                                 y3="-0.012045"
                                 z3="-0.282337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.384971"
                                 y3="-1.731141"
                                 z3="1.360128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.274862"
                                 y3="-0.030191"
                                 z3="0.164914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.49911"
                                 y3="1.367746"
                                 z3="0.758668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.724189"
                                 y3="-1.741408"
                                 z3="1.807865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6788"
                                 y3="-0.889302"
                                 z3="1.212029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.265548"
                                 y3="0.881658"
                                 z3="-0.500153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.964775"
                                 y3="1.219158"
                                 z3="0.315409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.244179"
                                 y3="-1.755974"
                                 z3="-2.383428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.000693"
                                 y3="-1.752972"
                                 z3="0.148247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.135615"
                                 y3="0.285508"
                                 z3="1.627019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.731293"
                                 y3="1.315399"
                                 z3="0.219523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.761659"
                                 y3="0.253411"
                                 z3="-0.857008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.621977"
                                 y3="0.643021"
                                 z3="-1.103366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.349796"
                                 y3="-2.401611"
                                 z3="1.82287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.135248"
                                 y3="2.394742"
                                 z3="0.50019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.435225"
                                 y3="1.281216"
                                 z3="1.861996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.028043"
                                 y3="-2.415573"
                                 z3="2.615183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.719383"
                                 y3="-0.893685"
                                 z3="1.548958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.355844"
                                 y3="0.229018"
                                 z3="0.607862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.059377"
                                 y3="1.314064"
                                 z3="-0.78343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.595729"
                                 y3="2.000599"
                                 z3="0.775956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.175899"
                                 y3="-2.021568"
                                 z3="-2.254281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.871689"
                                 y3="-2.632754"
                                 z3="-2.12087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.426232"
                                 y3="-1.472448"
                                 z3="-3.431776">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.1297095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.269095 0.000000 2.269193 2.261393 0.000000 6.533568 5.451213 5.164987 0.000000 8.241466 6.862874 7.362937 2.835443 0.000000 6.255919 5.346962 5.384278 1.474837 2.465310 0.000000 6.831902 5.546758 6.140161 2.393654 1.470554 1.541536 0.000000 4.883135 4.329342 4.335874 2.489486 3.824573 1.525714 2.541095 0.000000 3.733310 2.997823 3.013667 2.913837 4.627357 2.547256 3.293417 1.413059 0.000000 5.054505 5.030577 5.020905 3.733457 4.683491 2.558164 3.458269 1.417005 2.440055 0.000000 2.435071 2.434637 2.434790 4.296269 5.945400 3.846771 4.543196 2.448183 1.414074 2.809529 0.000000 9.110648 7.537087 8.366440 4.197434 1.478066 3.825208 2.485683 5.021762 5.700948 5.815419 6.942152 0.000000 4.192130 4.717139 4.699895 4.892540 5.989718 3.858336 4.665267 2.458631 2.825743 1.412119 2.435322 7.035418 0.000000 2.780616 3.543732 3.527805 5.127700 6.535315 4.370730 5.118934 2.845685 2.459424 2.447913 1.413396 7.538050 1.411520 0.000000 1.412913 1.423029 1.424421 5.206533 6.982724 5.052336 5.621048 3.810679 2.506906 4.311043 1.501746 7.881042 3.818797 2.532220 0.000000 10.542169 8.948120 9.640875 5.078909 2.483326 4.941059 3.830642 6.297072 7.032739 7.079193 8.335175 1.538418 8.373323 8.942087 9.272427 0.000000 6.791606 6.088546 5.240001 1.466611 4.072848 2.458336 3.735245 3.094887 3.492589 4.082764 4.675043 5.497724 5.135987 5.391493 5.553509 6.198319 0.000000 7.041254 6.349210 6.242876 2.120648 2.643301 1.112322 2.164135 2.175773 3.438858 2.675916 4.609623 4.043956 4.077893 4.875983 5.924103 4.957363 2.642291 0.000000 6.903023 5.772693 6.569325 3.363566 2.111738 2.168819 1.107600 2.739582 3.626799 3.239052 4.657223 2.740690 4.363391 4.973026 5.835479 4.153852 4.587591 2.521978 0.000000 6.320834 4.761067 5.593229 2.620082 2.179647 2.166956 1.119695 2.771049 3.019125 3.880845 4.226449 2.820324 4.879268 5.029383 5.067000 4.235661 4.055363 3.080999 1.790306 0.000000 8.392737 6.963137 7.246019 2.418154 1.030095 2.619724 2.062329 4.075363 4.737644 5.103791 6.128975 2.096661 6.416804 6.860482 7.064254 2.675995 3.564448 2.852562 2.969081 2.531625 0.000000 4.109937 2.868238 2.888789 2.593671 4.480418 2.735542 3.302559 2.168005 1.095559 3.429522 2.189470 5.497084 3.921178 3.455371 2.721999 6.762408 3.297920 3.766393 3.897067 2.782087 4.407806 0.000000 6.122820 6.097512 6.083476 4.057544 4.585353 2.760236 3.590563 2.177745 3.433479 1.097061 3.906569 5.705908 2.176581 3.439854 5.408050 6.849116 4.348530 2.439376 3.232355 4.277314 5.086423 4.333242 0.000000 8.859079 7.089344 8.103519 4.424435 2.169939 4.207451 2.779670 5.250572 5.665441 6.180193 6.861649 1.119789 7.290456 7.597559 7.619835 2.182501 5.822540 4.678004 3.117233 2.650048 2.562587 5.317058 6.251730 0.000000 9.194904 7.735048 8.714395 4.826927 2.104302 4.129604 2.730628 5.144410 5.924014 5.706177 7.044512 1.108558 6.861309 7.466121 8.064819 2.176076 6.118082 4.250903 2.516914 3.163880 2.983799 5.897114 5.500498 1.784500 0.000000 4.827142 5.631212 5.606240 5.847198 6.764236 4.734433 5.502578 3.449143 3.920534 2.177911 3.428525 7.769419 1.094800 2.172977 4.701964 9.076639 6.010709 4.770275 5.060470 5.813084 7.259493 5.015937 2.506406 8.099289 7.483807 0.000000 2.408856 3.798698 3.774401 6.188936 7.603677 5.464418 6.172712 3.939434 3.448486 3.443152 2.178954 8.560506 2.183224 1.093779 2.748939 9.988427 6.390943 5.951440 5.973072 6.029703 7.941693 4.357776 4.348228 8.579563 8.445461 2.512690 0.000000 10.949720 9.523052 10.079487 5.286986 2.731537 5.038115 4.122229 6.433891 7.347459 7.060221 8.645952 2.183324 8.402947 9.123620 9.706947 1.104011 6.246369 4.806961 4.341913 4.766288 2.979301 7.196505 6.668513 3.103708 2.523638 9.017359 10.181175 0.000000 10.669839 9.009605 9.549990 4.901345 2.770499 5.089207 4.151088 6.511543 7.135127 7.442966 8.495053 2.194398 8.754120 9.229974 9.339242 1.106980 5.930536 5.171813 4.718485 4.442773 2.531779 6.722585 7.293720 2.553002 3.104388 9.532425 10.292635 1.789109 0.000000 11.250202 9.566834 10.438225 6.088955 3.444177 5.905125 4.662606 7.185217 7.865117 7.937085 9.120574 2.190117 9.180876 9.724123 10.006261 1.104924 7.261724 5.966378 4.853706 4.943870 3.708260 7.580907 7.712792 2.507062 2.522850 9.861784 10.741320 1.795633 1.786250 0.000000 5.972128 5.574819 4.460748 2.139829 4.838991 2.774518 4.204249 2.823552 3.026140 3.669179 3.977979 6.265418 4.493312 4.631051 4.832106 7.114541 1.108351 3.028887 4.922152 4.435573 4.470523 3.010190 4.098516 6.539675 6.781886 5.359504 5.559673 7.172776 6.921355 8.159313 0.000000 7.604866 7.034857 6.199000 2.133131 4.130199 2.730143 4.016016 3.534210 4.256457 4.245323 5.402965 5.585614 5.399981 5.903795 6.431875 6.125850 1.109707 2.437119 4.757371 4.591847 3.674137 4.240800 4.233518 6.104865 6.144436 6.138833 6.910288 5.978575 5.907863 7.223304 1.807498 0.000000 7.287344 6.453494 5.480919 2.062127 4.593482 3.370956 4.438780 4.048500 4.197630 5.129300 5.358580 5.921917 6.119749 6.225454 6.012406 6.471824 1.101165 3.636656 5.402318 4.604035 3.881010 3.753913 5.443653 6.144451 6.682868 7.027604 7.184708 6.596570 6.020334 7.516034 1.803153 1.806438 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16F3NO</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="-4.553108"
                                 y3="-0.599469"
                                 z3="-0.632808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.880181"
                                 y3="-2.118274"
                                 z3="-0.840987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.45488"
                                 y3="-1.348518"
                                 z3="1.206229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.550339"
                                 y3="-0.155796"
                                 z3="1.65599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.666348"
                                 y3="-0.150942"
                                 z3="-0.231394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.464486"
                                 y3="0.711168"
                                 z3="0.465971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.255266"
                                 y3="-0.032985"
                                 z3="-0.628212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.020506"
                                 y3="0.970505"
                                 z3="0.047078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.944044"
                                 y3="-0.056695"
                                 z3="0.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.362371"
                                 y3="2.223014"
                                 z3="-0.49378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.270093"
                                 y3="0.171398"
                                 z3="-0.281836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.535943"
                                 y3="-0.826997"
                                 z3="-1.217007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.686172"
                                 y3="2.444327"
                                 z3="-0.932699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.649615"
                                 y3="1.41793"
                                 z3="-0.829384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.271152"
                                 y3="-0.939741"
                                 z3="-0.145851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.984365"
                                 y3="-0.905803"
                                 z3="-0.704566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.142411"
                                 y3="0.514293"
                                 z3="2.895152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.981731"
                                 y3="1.673666"
                                 z3="0.674095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.189523"
                                 y3="0.544211"
                                 z3="-1.571239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.75147"
                                 y3="-1.01616"
                                 z3="-0.810617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.732523"
                                 y3="-0.578215"
                                 z3="0.703568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.651879"
                                 y3="-1.017592"
                                 z3="0.590782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.379156"
                                 y3="3.027896"
                                 z3="-0.570241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.176066"
                                 y3="-1.856024"
                                 z3="-1.472972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.507338"
                                 y3="-0.241968"
                                 z3="-2.158189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.971346"
                                 y3="3.415832"
                                 z3="-1.349162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.678537"
                                 y3="1.581653"
                                 z3="-1.162353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.372989"
                                 y3="0.106024"
                                 z3="-0.49476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.043916"
                                 y3="-1.49634"
                                 z3="0.229844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.639403"
                                 y3="-1.390354"
                                 z3="-1.450885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.07586"
                                 y3="0.81437"
                                 z3="2.865767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.767702"
                                 y3="1.410652"
                                 z3="3.087508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.293272"
                                 y3="-0.22084"
                                 z3="3.700997">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.1297095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7574944 0.1940947 0.1887758</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= 9045 NPrTT= 46158 LenC2= 7891 LenP2D= 25582.</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= 202 RedAO= T EigKep= 8.61D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</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">-895.013099067860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.026259367170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013160299310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.103143362302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076883995132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.487154031706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.615989330596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.249977911246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.762823879541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.253397832649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003419921402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.314246667653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060848835004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.315942342548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001695674895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316133061009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190718461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316146551404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013490395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316149907536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003356132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291150804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141243268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291166523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291434348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291465727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291481852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291482828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291482821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.316291482853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-895.316291483</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">8.910828645245e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.561016313419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.544330292510e+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">Keep J ints in memory in canonical form, NReq=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652648 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="9">Keep J ints in memory in canonical form, NReq=214389174.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 2.53D+02 7.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 7.04D+01 1.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 2.82D-01 6.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 1.08D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 1.04D-08 9.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 1.29D-12 1.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 6.15D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 467 with 102 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 142.39 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">181.679 -4.764 132.782 8.518 -11.290 112.722</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.707 2.974 254.144 24.093 -34.051 182.240</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">PT1830.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T14:12:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-24.30605 -24.29835 -24.29809 -18.77394 -13.97418 -10.15095 -9.96389 -9.95023 -9.94140 -9.93589 -9.93519 -9.93179 -9.93174 -9.93135 -9.92471 -9.91660 -9.88238 -1.18517 -1.11169 -1.10382 -0.94233 -0.81967 -0.81108 -0.73981 -0.71700 -0.68576 -0.65066 -0.64118 -0.61005 -0.57967 -0.57010 -0.54299 -0.53883 -0.51191 -0.51161 -0.50106 -0.46247 -0.45637 -0.43457 -0.43048 -0.41532 -0.40709 -0.40221 -0.39909 -0.38791 -0.38540 -0.37890 -0.37462 -0.36454 -0.36091 -0.35652 -0.35001 -0.34317 -0.34058 -0.33596 -0.32905 -0.32423 -0.31308 -0.31073 -0.29922 -0.27388 -0.25509 -0.24703 -0.21986 -0.16635</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07930 -0.06364 0.03092 0.03453 0.04443 0.05160 0.07895 0.08687 0.09458 0.09950 0.10097 0.10544 0.11695 0.12170 0.12686 0.13089 0.14089 0.15018 0.15540 0.16270 0.16848 0.17043 0.17650 0.17935 0.18831 0.19607 0.19948 0.20240 0.20909 0.21041 0.21857 0.22777 0.24213 0.24419 0.25848 0.26496 0.27661 0.28059 0.28686 0.29093 0.29755 0.30173 0.30880 0.31693 0.32671 0.33824 0.34406 0.34987 0.36750 0.37010 0.37786 0.38509 0.39213 0.40091 0.40895 0.41524 0.42618 0.43239 0.44135 0.46163 0.47550 0.50037 0.50806 0.52275 0.54111 0.56603 0.59951 0.60292 0.61506 0.64138 0.65846 0.67805 0.71712 0.72700 0.76286 0.76823 0.77132 0.78045 0.80321 0.82792 0.85225 0.86854 0.88256 0.88565 0.89615 0.90607 0.93536 0.95060 0.95785 0.97273 0.98788 1.00438 1.02358 1.03446 1.04120 1.04576 1.06016 1.07185 1.07990 1.08586 1.09134 1.10150 1.10610 1.12088 1.12731 1.14252 1.15710 1.17022 1.19294 1.23832 1.26631 1.30363 1.33872 1.38261 1.46853 1.55858 1.71504 1.76808 1.86404 2.19802 22.25427 22.40755 22.50000 22.52476 22.53804 22.54891 22.60172 22.62727 22.64689 22.65358 22.70035 22.76789 31.51639 41.53047 52.89941 52.93798 53.06570</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.165270 -0.166386 -0.167832 -0.297194 -0.278567 -0.190081 -0.401445 0.475435 -0.468549 -0.434287 0.300388 -0.323620 -0.199208 -0.386293 0.241808 -0.687878 -0.508848 0.213412 0.219135 0.210698 0.269586 0.293161 0.246175 0.182407 0.205933 0.237529 0.268234 0.229429 0.205825 0.211129 0.222094 0.207198 0.235880</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F F F O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.165270 -0.166386 -0.167832 -0.297194 -0.008982 0.023332 0.028389 0.475435 -0.175388 -0.188112 0.300388 0.064720 0.038321 -0.118058 0.241808 -0.041496 0.156324</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">8.88810605e-01 1.25754875e+00 1.32914600e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81678704e+02 -4.76365603e+00 1.32782292e+02 8.51760570e+00 -1.12903091e+01 1.12721715e+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">-13.3744 -5.2462 -0.0011 -0.0010 -0.0006 2.2960 7.2306 21.3488 47.5021</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">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="93">-13.0215 21.3332 47.4756 56.1916 77.9015 96.1442 104.9913 125.3691 148.3966 163.0175 183.0565 232.6146 239.5081 251.1322 255.4659 294.2554 303.1425 324.1257 365.0009 412.3248 425.6682 436.4067 485.5613 516.6699 535.7130 607.8530 624.6228 632.8679 700.5309 706.6112 727.3926 797.6296 810.9800 814.6165 880.1190 916.5131 930.6438 938.0287 984.5391 989.2601 991.2256 995.3757 1006.3166 1030.7856 1041.5579 1058.1845 1081.0398 1103.2437 1115.0460 1117.8147 1135.1446 1160.4874 1174.1920 1185.3422 1192.3861 1229.0257 1249.8674 1272.0946 1289.3957 1307.1572 1328.8691 1331.5038 1380.8907 1390.9827 1392.2145 1429.7572 1437.9260 1446.5766 1459.2843 1466.8765 1470.9426 1475.7050 1478.1284 1481.8798 1499.4064 1601.6351 1616.5433 2854.8899 2864.7186 2943.9290 2954.4184 2979.9858 2993.1586 3013.0528 3027.0823 3072.6209 3092.5771 3108.4126 3124.1742 3150.8751 3152.9596 3176.3085 3438.9752</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">14.1240 4.9974 3.4119 3.6973 2.8673 1.8048 4.1828 5.7605 2.0068 3.0375 1.7707 3.9515 1.9826 1.8611 2.4011 3.9217 6.0485 8.0875 8.7741 3.7601 3.3238 6.0019 4.5712 8.6906 3.4679 11.9658 5.8905 5.3137 5.8999 2.0852 1.4357 2.1891 1.2557 1.5154 3.5713 1.8426 1.4812 1.4270 5.4739 6.0219 2.2317 1.4931 6.2339 3.7369 3.4894 3.2973 2.8222 1.8018 1.7617 1.3736 1.3506 2.9673 2.0249 1.0913 2.0042 1.4001 1.2855 1.2653 1.7210 1.7708 1.2631 1.4764 1.3673 1.4447 4.6466 1.3618 1.9841 1.2096 1.0563 1.0891 1.0599 1.2906 1.7638 1.0470 1.0883 6.3025 6.2530 1.0716 1.0706 1.0350 1.0817 1.0374 1.0862 1.0880 1.1027 1.0984 1.1003 1.0989 1.0891 1.0921 1.0920 1.0973 1.0738</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0014 0.0013 0.0045 0.0069 0.0103 0.0098 0.0272 0.0533 0.0260 0.0476 0.0350 0.1260 0.0670 0.0692 0.0923 0.2001 0.3275 0.5006 0.6887 0.3766 0.3548 0.6735 0.6350 1.3669 0.5864 2.6049 1.3541 1.2539 1.7059 0.6134 0.4476 0.8206 0.4866 0.5925 1.6299 0.9119 0.7558 0.7398 3.1262 3.4722 1.2919 0.8716 3.7194 2.3394 2.2303 2.1754 1.9432 1.2921 1.2906 1.0112 1.0254 2.3545 1.6448 0.9034 1.6789 1.2460 1.1832 1.2064 1.6858 1.7827 1.3142 1.5422 1.5361 1.6469 5.3064 1.6402 2.4171 1.4913 1.3253 1.3808 1.3512 1.6559 2.2705 1.3546 1.4416 9.5256 9.6275 5.1460 5.1767 5.2851 5.5629 5.4277 5.7337 5.8195 5.9534 6.1096 6.1999 6.2560 6.2629 6.3880 6.3959 6.5224 7.4820</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0074 0.7106 0.8075 0.1061 2.6838 3.0085 1.1594 0.1698 0.9547 0.5813 0.0069 6.1592 3.0414 3.2584 1.2232 5.2288 0.4456 7.2753 4.9763 3.5087 0.8842 0.3887 2.6732 1.6194 6.5534 23.3478 12.5255 12.0410 27.6405 47.3147 38.2681 10.9616 32.0177 35.9491 31.3573 3.7134 5.9126 32.2192 168.3442 5.5162 6.9656 10.9539 164.9118 64.1559 47.6581 104.8883 34.2390 6.1872 9.1360 0.2257 18.9512 44.0493 46.1953 5.4304 93.4553 25.5380 15.6300 39.8755 84.1922 79.0418 10.8276 19.8874 3.4310 24.3145 1.1238 0.4703 46.8257 30.5107 9.7954 13.3947 19.9938 2.2219 7.4078 3.1069 5.8928 2.9960 3.3642 72.9898 130.4589 56.1045 50.2738 32.9257 34.1089 28.7590 54.9533 55.0755 38.6266 25.6628 7.0534 1.4083 9.5689 6.7241 2.4339</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">9 9 9 8 7 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>
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                        z3="0.316306"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.933504"
                        y3="-0.012045"
                        z3="-0.282337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.384971"
                        y3="-1.731141"
                        z3="1.360128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.274862"
                        y3="-0.030191"
                        z3="0.164914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.49911"
                        y3="1.367746"
                        z3="0.758668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.724189"
                        y3="-1.741408"
                        z3="1.807865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6788"
                        y3="-0.889302"
                        z3="1.212029"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.265548"
                        y3="0.881658"
                        z3="-0.500153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.964775"
                        y3="1.219158"
                        z3="0.315409"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.244179"
                        y3="-1.755974"
                        z3="-2.383428"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.000693"
                        y3="-1.752972"
                        z3="0.148247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.135615"
                        y3="0.285508"
                        z3="1.627019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.731293"
                        y3="1.315399"
                        z3="0.219523"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.761659"
                        y3="0.253411"
                        z3="-0.857008"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.621977"
                        y3="0.643021"
                        z3="-1.103366"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.349796"
                        y3="-2.401611"
                        z3="1.82287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.135248"
                        y3="2.394742"
                        z3="0.50019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.435225"
                        y3="1.281216"
                        z3="1.861996"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.028043"
                        y3="-2.415573"
                        z3="2.615183"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.719383"
                        y3="-0.893685"
                        z3="1.548958"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.355844"
                        y3="0.229018"
                        z3="0.607862"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.059377"
                        y3="1.314064"
                        z3="-0.78343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.595729"
                        y3="2.000599"
                        z3="0.775956"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.175899"
                        y3="-2.021568"
                        z3="-2.254281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.871689"
                        y3="-2.632754"
                        z3="-2.12087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.426232"
                        y3="-1.472448"
                        z3="-3.431776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.1297095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16F3NO/c1-3-16-8-11(17-2)9-5-4-6-10(7-9)12(13,14)15/h4-7,11,16H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,10,14,9,7,8,11,6,15,1,2,3,5,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:33FFFONCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s8;s9;s5;s10;s11s13;s1s2s3s11;s12;s4;s6;s7;s7;s5;s9;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
