<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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="3.70462"
                        y3="0.06358"
                        z3="0.09764"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.73232"
                        y3="-0.80055"
                        z3="1.75893"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.62004"
                        y3="-1.72962"
                        z3="-0.13874"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.20155"
                        y3="-1.17774"
                        z3="1.63061"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.46545"
                        y3="-0.31605"
                        z3="0.49969"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.13229"
                        y3="0.32892"
                        z3="0.18938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.99278"
                        y3="-1.17011"
                        z3="-0.66792"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.05903"
                        y3="-0.35832"
                        z3="0.45972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.28966"
                        y3="0.23838"
                        z3="0.15528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.08837"
                        y3="1.61166"
                        z3="-0.37315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.54679"
                        y3="-0.3152"
                        z3="-1.79956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33588"
                        y3="1.51802"
                        z3="-0.41425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.14354"
                        y3="2.19905"
                        z3="-0.67525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55029"
                        y3="-0.52461"
                        z3="0.4558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.21642"
                        y3="0.44135"
                        z3="0.82211"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.18064"
                        y3="-1.82638"
                        z3="-1.04357"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.77438"
                        y3="-1.86015"
                        z3="-0.29371"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00473"
                        y3="-1.35117"
                        z3="0.92121"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.01113"
                        y3="2.15548"
                        z3="-0.57487"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3673"
                        y3="0.32995"
                        z3="-1.46584"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.93686"
                        y3="-0.94307"
                        z3="-2.61089"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7719"
                        y3="0.32754"
                        z3="-2.23696"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.28727"
                        y3="1.99396"
                        z3="-0.65549"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1763"
                        y3="3.19603"
                        z3="-1.11412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02072"
                        y3="-1.61857"
                        z3="1.92466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 F 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.1016095999999</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/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/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-22033.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=000136425.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">000136425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">19 19 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">14 14 14 5 25 6 7 15 8 10 11 16 17 9 18 12 14 13 19 20 21 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3441 1.3444 1.3455 1.4461 0.9756 1.5131 1.5397 1.1143 1.4017 1.4013 1.5226 1.1097 1.1077 1.4011 1.0962 1.4014 1.5039 1.3978 1.0899 1.0958 1.0976 1.0977 1.3977 1.0908 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 4 4 4 6 6 7 5 5 8 5 5 5 11 11 16 6 6 9 8 8 12 6 6 13 7 7 7 20 20 21 9 9 13 10 10 12 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 6 7 15 7 15 15 8 10 10 11 16 17 16 17 17 9 18 18 12 14 14 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 2 3 9 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.5931 104.6901 108.9672 107.5621 112.4988 111.3093 111.4469 120.0197 120.007 119.9729 112.1335 109.5174 109.3298 110.2887 110.1262 105.2102 119.7221 118.893 121.3789 120.4069 118.4737 121.1193 119.9362 120.2971 119.7666 112.1269 110.9471 111.5963 107.2057 107.77 106.9362 119.515 121.1346 119.3502 120.4446 119.8657 119.6894 103.4043 103.2757 116.3988 103.7374 114.2881 114.175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">25 25 25 4 4 7 7 15 15 4 4 4 6 6 6 15 15 15 5 5 10 10 5 5 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 8 8 14 14 8 8 8 12 12 12 6 6 19 19 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 7 15 8 10 8 10 8 10 11 16 17 11 16 17 11 16 17 9 18 9 18 13 19 13 19 20 21 22 20 21 22 20 21 22 12 14 12 14 13 23 13 23 1 2 3 1 2 3 12 24 12 24 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">178.0555 -61.3866 59.5645 30.0491 -150.1927 -88.133 91.6252 145.9673 -34.2745 168.9417 -68.2841 46.5076 -75.4262 47.3481 162.1398 50.399 173.1732 -72.0351 179.2475 -1.6397 -0.5107 178.602 -179.1714 0.9505 0.5869 -179.2912 -58.9205 -178.7596 62.0964 178.7427 58.9035 -60.2404 63.0602 -56.779 -175.9229 0.1531 -179.9397 -178.937 0.9702 0.1287 179.9654 -179.776 0.0607 177.396 -62.0772 57.1418 -2.6974 117.8293 -122.9517 -0.3046 179.9049 179.5742 -0.2162 -0.053 179.7378 -179.8927 -0.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 29247 LenC2= 5207 LenP2D= 17847.</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= 162 RedAO= T EigKep= 7.82D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 21 out of a maximum of 135</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="69">0.00041 0.00203 0.00312 0.00469 0.00553 0.01525 0.01661 0.01979 0.02083 0.02113 0.02119 0.02122 0.02164 0.02198 0.03476 0.04837 0.05314 0.05547 0.05611 0.06217 0.08213 0.08550 0.10154 0.10856 0.12480 0.15398 0.15982 0.15992 0.16002 0.16020 0.16047 0.16140 0.16636 0.18450 0.20179 0.21371 0.22040 0.22387 0.23625 0.24144 0.25150 0.25227 0.26092 0.27045 0.29689 0.30630 0.32131 0.32682 0.32920 0.32982 0.33973 0.34035 0.34235 0.34406 0.34812 0.34841 0.34986 0.36855 0.40058 0.41907 0.42550 0.44515 0.45466 0.46066 0.47139 0.49860 0.52658 0.52738 0.53747</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.55290428D-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">0.00184952 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000073 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.68039 2.69661 2.67630 2.78865 1.87209 2.87556 2.93826 2.10244 2.67185 2.67513 2.91555 2.09152 2.09934 2.66814 2.06632 2.67486 2.83677 2.67099 2.07234 2.09158 2.08693 2.08646 2.66393 2.06779 2.06875 1.90066 1.85808 1.92292 1.91836 1.96834 1.90498 1.89094 2.09492 2.10837 2.07945 1.99041 1.89031 1.88236 1.92738 1.90162 1.86739 2.09296 2.07905 2.11102 2.11149 2.08741 2.08368 2.10704 2.08805 2.08807 1.94244 1.93081 1.94341 1.87873 1.88406 1.88183 2.07750 2.09881 2.10687 2.09782 2.09495 2.09039 1.83987 1.85932 1.96777 1.84257 1.97107 1.97234 -2.98937 -0.84974 1.23282 0.62805 -2.54627 -1.48272 1.62615 2.69785 -0.47646 3.06826 -1.06152 0.95373 -1.14154 1.01187 3.02711 0.96910 3.12251 -1.14543 3.09513 -0.06485 -0.01429 3.10892 -3.09315 0.05560 0.01600 -3.11843 -1.01410 -3.10190 1.08894 3.13591 1.04810 -1.04425 1.08970 -0.99810 -3.09045 0.00452 3.10841 -3.11835 -0.01445 0.00380 -3.13540 -3.10018 0.04380 2.63827 -1.56160 0.52856 -0.54041 1.54290 -2.65012 -0.00779 3.14016 3.12664 -0.00858 -0.00217 3.13307 3.13702 -0.01092</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00010 -0.00015 -0.00005 0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00009 -0.00004 0.00015 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00020 0.00016 0.00010 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00008 0.00000 -0.00006 -0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00022 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00012 0.00007 -0.00011 0.00002 -0.00004 0.00004 0.00008 0.00002 0.00000 -0.00007 0.00001 -0.00007 0.00000 -0.00007 0.00012 0.00010 0.00009 0.00016 0.00013 0.00013 0.00018 0.00016 0.00015 -0.00011 0.00015 -0.00004 0.00022 0.00014 0.00003 0.00007 -0.00004 0.00026 0.00028 0.00022 0.00033 0.00035 0.00029 0.00029 0.00031 0.00025 0.00004 -0.00073 -0.00023 -0.00100 -0.00007 0.00013 0.00071 0.00091 0.00162 0.00160 0.00144 0.00086 0.00084 0.00068 -0.00010 -0.00012 0.00001 -0.00001 0.00010 0.00011 -0.00010 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00042 -0.00045 -0.00029 0.00006 0.00002 -0.00005 -0.00012 -0.00002 0.00010 -0.00008 0.00007 0.00001 -0.00001 -0.00011 0.00000 0.00005 0.00040 0.00008 0.00002 0.00002 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00015 -0.00030 0.00013 0.00038 -0.00021 -0.00006 0.00008 -0.00021 0.00011 0.00010 -0.00019 0.00008 0.00007 -0.00002 0.00015 -0.00006 -0.00002 -0.00004 0.00007 -0.00003 0.00029 -0.00026 -0.00009 0.00006 0.00003 0.00004 0.00009 -0.00002 0.00003 -0.00003 -0.00012 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00027 0.00008 -0.00052 0.00022 0.00047 0.00003 -0.00094 -0.00131 -0.00090 0.00225 0.00223 0.00242 0.00240 0.00250 0.00248 0.00046 0.00036 0.00036 0.00003 -0.00007 -0.00007 -0.00012 -0.00023 -0.00023 -0.00048 -0.00001 -0.00046 0.00001 0.00031 -0.00016 0.00029 -0.00018 -0.00036 -0.00048 -0.00038 -0.00031 -0.00043 -0.00033 -0.00030 -0.00042 -0.00032 0.00039 0.00024 -0.00009 -0.00024 -0.00013 0.00005 0.00000 0.00018 -0.00194 -0.00233 -0.00168 -0.00208 -0.00247 -0.00182 -0.00003 -0.00018 0.00044 0.00028 -0.00005 0.00010 -0.00023 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00022 -0.00028 -0.00020 0.00007 0.00002 -0.00007 -0.00012 -0.00002 0.00008 -0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00032 0.00004 0.00002 0.00002 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00014 -0.00027 0.00010 0.00035 -0.00018 -0.00005 0.00006 -0.00018 0.00010 0.00009 -0.00018 0.00001 0.00007 -0.00001 0.00016 -0.00005 -0.00001 -0.00003 0.00005 -0.00006 0.00007 -0.00004 -0.00009 0.00005 0.00004 0.00004 0.00010 -0.00003 0.00001 -0.00005 -0.00007 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00033 0.00020 -0.00045 0.00011 0.00048 -0.00001 -0.00091 -0.00123 -0.00088 0.00226 0.00217 0.00242 0.00233 0.00250 0.00241 0.00058 0.00045 0.00044 0.00019 0.00006 0.00005 0.00006 -0.00007 -0.00008 -0.00059 0.00014 -0.00050 0.00023 0.00045 -0.00013 0.00036 -0.00022 -0.00010 -0.00020 -0.00016 0.00002 -0.00008 -0.00004 -0.00001 -0.00011 -0.00007 0.00042 -0.00049 -0.00032 -0.00123 -0.00019 0.00018 0.00072 0.00109 -0.00032 -0.00073 -0.00024 -0.00122 -0.00163 -0.00114 -0.00013 -0.00030 0.00045 0.00028 0.00005 0.00022 -0.00033 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.68061 2.69632 2.67611 2.78873 1.87211 2.87549 2.93815 2.10242 2.67192 2.67507 2.91560 2.09154 2.09933 2.66811 2.06631 2.67485 2.83709 2.67104 2.07236 2.09159 2.08695 2.08651 2.66396 2.06779 2.06876 1.90052 1.85782 1.92301 1.91871 1.96816 1.90493 1.89100 2.09473 2.10846 2.07953 1.99023 1.89032 1.88243 1.92737 1.90178 1.86734 2.09295 2.07902 2.11107 2.11143 2.08748 2.08364 2.10695 2.08810 2.08811 1.94247 1.93091 1.94338 1.87874 1.88402 1.88176 2.07757 2.09874 2.10688 2.09783 2.09495 2.09038 1.83954 1.85951 1.96732 1.84268 1.97155 1.97233 -2.99027 -0.85097 1.23194 0.63031 -2.54410 -1.48029 1.62849 2.70035 -0.47406 3.06884 -1.06106 0.95417 -1.14135 1.01193 3.02717 0.96916 3.12244 -1.14551 3.09454 -0.06471 -0.01479 3.10915 -3.09270 0.05547 0.01636 -3.11865 -1.01420 -3.10210 1.08878 3.13593 1.04802 -1.04429 1.08969 -0.99822 -3.09052 0.00494 3.10792 -3.11866 -0.01568 0.00360 -3.13522 -3.09946 0.04490 2.63795 -1.56233 0.52833 -0.54164 1.54127 -2.65126 -0.00793 3.13986 3.12709 -0.00831 -0.00213 3.13329 3.13669 -0.01108</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">0.000149 0.000031 0.005707 0.001850</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.139812e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">14 14 14 5 25 6 7 15 8 10 11 16 17 9 18 12 14 13 19 20 21 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4184 1.427 1.4162 1.4757 0.9907 1.5217 1.5549 1.1126 1.4139 1.4156 1.5428 1.1068 1.1109 1.4119 1.0934 1.4155 1.5012 1.4134 1.0966 1.1068 1.1044 1.1041 1.4097 1.0942 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 4 4 4 6 6 7 5 5 8 5 5 5 11 11 16 6 6 9 8 8 12 6 6 13 7 7 7 20 20 21 9 9 13 10 10 12 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 6 7 15 7 15 15 8 10 10 11 16 17 16 17 17 9 18 18 12 14 14 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 2 3 9 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.8997 106.4604 110.1751 109.9141 112.7775 109.1473 108.3431 120.0298 120.8006 119.1435 114.0419 108.3067 107.8511 110.4309 108.9548 106.9934 119.9179 119.1209 120.9527 120.9796 119.5998 119.3858 120.7245 119.6367 119.6375 111.2934 110.6271 111.3493 107.6431 107.9489 107.8207 119.0321 120.2529 120.7148 120.1963 120.0319 119.7708 105.4166 106.531 112.7451 105.5716 112.9338 113.0067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">25 25 25 4 4 7 7 15 15 4 4 4 6 6 6 15 15 15 5 5 10 10 5 5 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 8 8 14 14 8 8 8 12 12 12 6 6 19 19 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 7 15 8 10 8 10 8 10 11 16 17 11 16 17 11 16 17 9 18 9 18 13 19 13 19 20 21 22 20 21 22 20 21 22 12 14 12 14 13 23 13 23 1 2 3 1 2 3 12 24 12 24 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-171.2781 -48.6863 70.6354 35.9847 -145.8903 -84.9534 93.1717 154.5755 -27.2994 175.7984 -60.8204 54.6447 -65.4055 57.9757 173.4408 55.5252 178.9064 -65.6285 177.3376 -3.7158 -0.8185 178.1281 -177.2245 3.1854 0.917 -178.6731 -58.1034 -177.7259 62.3914 179.6741 60.0517 -59.831 62.4353 -57.1871 -177.0699 0.2588 178.099 -178.6681 -0.8279 0.2177 -179.6454 -177.6271 2.5098 151.1617 -89.4731 30.2845 -30.9634 88.4018 -151.8407 -0.4465 179.9181 179.1435 -0.4918 -0.1245 179.5118 179.7379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.704618"
                                 y3="0.063575"
                                 z3="0.097638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.732316"
                                 y3="-0.800548"
                                 z3="1.758934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.620038"
                                 y3="-1.729618"
                                 z3="-0.138741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.20155"
                                 y3="-1.17774"
                                 z3="1.630606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.465446"
                                 y3="-0.316053"
                                 z3="0.499688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.132288"
                                 y3="0.328921"
                                 z3="0.18938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.992779"
                                 y3="-1.170112"
                                 z3="-0.667918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.059032"
                                 y3="-0.358319"
                                 z3="0.459719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.289657"
                                 y3="0.238384"
                                 z3="0.155279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.088367"
                                 y3="1.611655"
                                 z3="-0.373145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.54679"
                                 y3="-0.315198"
                                 z3="-1.799562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.335883"
                                 y3="1.518023"
                                 z3="-0.414252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.143537"
                                 y3="2.199051"
                                 z3="-0.67525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.550289"
                                 y3="-0.524611"
                                 z3="0.455802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.216421"
                                 y3="0.441354"
                                 z3="0.822111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.180638"
                                 y3="-1.826377"
                                 z3="-1.043571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.774383"
                                 y3="-1.860145"
                                 z3="-0.293713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.004734"
                                 y3="-1.351174"
                                 z3="0.921207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.01113"
                                 y3="2.155479"
                                 z3="-0.574868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.367301"
                                 y3="0.329953"
                                 z3="-1.465843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.936861"
                                 y3="-0.943071"
                                 z3="-2.610885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.771904"
                                 y3="0.327541"
                                 z3="-2.236956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.287273"
                                 y3="1.993963"
                                 z3="-0.655492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.176302"
                                 y3="3.196032"
                                 z3="-1.114124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.020721"
                                 y3="-1.618567"
                                 z3="1.924656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 F 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.1016095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.109973 0.000000 2.108964 2.115880 0.000000 6.226851 4.949927 5.165546 0.000000 6.194792 5.370025 5.316757 1.446071 0.000000 4.845047 4.321385 4.292458 2.343178 1.513140 0.000000 6.852969 6.229197 5.665403 2.430908 1.539740 2.538402 0.000000 3.687736 3.004991 2.966036 2.674445 2.525148 1.401651 3.353226 0.000000 2.421966 2.394233 2.393615 4.046050 3.811406 2.423877 4.582660 1.401134 0.000000 5.058744 4.996209 4.997131 3.610390 2.524726 1.401346 3.384066 2.427135 2.796445 0.000000 7.505049 7.233646 6.541306 3.784138 2.540838 3.193838 1.522637 4.255369 5.245863 3.433842 0.000000 2.826368 3.471100 3.503160 4.895101 4.318475 2.805388 5.101738 2.432043 1.401420 2.426406 5.396321 0.000000 4.223614 4.650228 4.674969 4.713716 3.809596 2.423366 4.603020 2.799185 2.418178 1.397816 4.604784 1.397715 0.000000 1.344143 1.344406 1.345507 4.938291 5.020261 3.789574 5.692541 2.496804 1.503884 4.300070 6.504221 2.530638 3.806582 0.000000 6.969100 6.148775 6.300842 2.074872 1.114265 2.180963 2.206133 3.391076 4.559671 2.706816 2.748579 4.838521 4.076875 5.858516 0.000000 6.285739 5.748346 4.886161 2.751798 2.178036 2.695276 1.109672 3.071025 4.212295 3.669140 2.172914 4.893565 4.662780 5.130729 3.113875 0.000000 7.732355 6.904581 6.397630 2.577302 2.174171 3.464975 1.107736 4.185476 5.499993 4.390260 2.169387 6.127101 5.654444 6.507450 2.617877 1.761661 0.000000 4.045852 2.905973 2.847196 2.324008 2.711262 2.156643 3.397526 1.096212 2.182743 3.413001 4.592293 3.433322 3.895130 2.716553 3.687657 2.976915 4.002100 0.000000 6.123569 6.056815 6.060685 4.001340 2.733047 2.166276 3.468696 3.416888 3.886330 1.089921 3.156323 3.410959 2.157444 5.389963 2.518432 4.012928 4.394695 4.312605 0.000000 8.226257 7.879199 7.404454 4.068367 2.810283 3.633879 2.185450 4.875852 5.885371 3.686212 1.095822 5.919769 4.946334 7.230218 2.563527 3.099930 2.553815 5.257270 3.110936 0.000000 8.169555 7.974557 7.051459 4.588749 3.497696 4.162340 2.172086 5.073234 6.030256 4.432609 1.097554 6.219647 5.501751 7.187683 3.771091 2.514164 2.497341 5.308332 4.177896 1.765500 0.000000 6.889510 6.894647 6.140639 4.189178 2.827959 2.928387 2.180282 3.969466 4.714554 2.820822 1.097668 4.649023 3.800167 6.025184 3.093289 2.532415 3.093077 4.527891 2.585086 1.771980 1.763917 0.000000 2.510472 3.719786 3.773966 5.952770 5.409155 3.896097 6.155524 3.426658 2.175924 3.408933 6.377885 1.090806 2.153615 2.765387 5.906315 5.891335 7.192267 4.345792 4.302192 6.907167 7.154689 5.556371 0.000000 4.871311 5.546199 5.584375 5.684857 4.681662 3.410551 5.413445 3.888977 3.405675 2.158399 5.163330 2.156424 1.089796 4.684407 4.779940 5.548399 6.468842 4.984886 2.481614 5.383534 6.024166 4.263908 2.472147 0.000000 7.169225 5.813265 6.007337 0.975620 2.008832 3.220260 2.631223 3.635814 5.015807 4.410013 3.980618 5.855654 5.598772 5.864335 2.344606 3.091811 2.355319 3.198716 4.637922 4.135879 4.676189 4.600898 6.919706 6.529587 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1897408 0.3844883 0.3377476</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.96600 -9.93829 -9.92678 -9.92427 -9.92085 -9.92034 -9.91993 -9.90812 -9.89300 -1.23193 -1.12484 -1.12183 -0.94964 -0.80998 -0.74206 -0.71822 -0.69695 -0.63616 -0.62646 -0.57631 -0.57075 -0.54727 -0.52399 -0.52143 -0.50359 -0.47310 -0.46006 -0.43038 -0.41850 -0.40475 -0.39536 -0.39384 -0.38995 -0.37920 -0.36239 -0.36155 -0.35789 -0.34897 -0.33799 -0.33280 -0.33217 -0.32091 -0.31914 -0.30282 -0.28227 -0.25029 -0.24169 -0.22663</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13094 0.86129 1.02780 0.89195 1.17816 1.37463 1.39740 0.33489 0.46186 0.48419 1.13095 0.86129 1.02743 0.89897 1.40878 1.39734 1.14169 0.49129 0.48148 0.30065 1.13095 0.86129 1.02702 0.89933 1.41639 1.17039 1.36144 0.49649 0.32304 0.45733 1.13229 0.85951 0.93990 0.91920 1.13012 1.18735 1.14332 0.37712 0.39321 0.38721 1.17442 0.81399 0.74257 0.61299 0.91979 0.85210 0.78922 0.16143 0.08565 0.05150 1.17436 0.81391 0.76043 0.36906 0.90922 0.89976 0.79468 -0.21975 -0.14526 0.14907 1.17430 0.81421 0.72917 0.60572 0.91477 0.88005 0.86986 0.17182 0.15029 0.09237 1.17433 0.81388 0.74984 0.59076 0.91161 0.93302 0.78644 0.03073 0.26578 0.20268 1.17425 0.81401 0.75360 0.38958 0.88956 0.90951 0.84573 -0.07949 -0.12870 0.16503 1.17436 0.81401 0.75408 0.54392 0.94303 0.90094 0.78486 0.18547 0.11501 0.22205 1.17420 0.81439 0.72448 0.68059 0.92044 0.90958 0.89748 0.21129 0.20191 0.17109 1.17435 0.81403 0.75195 0.57012 0.95463 0.89171 0.78203 0.15150 0.10034 0.20805 1.17437 0.81411 0.75570 0.50917 0.91990 0.91726 0.78793 -0.06194 0.16798 0.22692 1.17464 0.81373 0.82369 0.26076 0.87245 0.77757 0.72886 0.11201 0.11295 0.08895 0.51593 0.27814 0.51036 0.25361 0.51411 0.28768 0.50600 0.19334 0.51856 0.23081 0.51454 0.27557 0.51303 0.25895 0.51416 0.24312 0.51406 0.22032 0.51792 0.24433 0.49492 0.16185</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.3289 1.5574 -1.5810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7726</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.5723 -76.3182 -84.5157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8939 -3.7070 -2.6014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5631 2.8172 -5.3803 6.8939 -3.7070 -2.6014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.5649 17.5937 -10.9456 -2.0522 0.5491 3.8811 -0.3141 -0.9370 -6.8796 4.7877</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2680.7307 -682.9226 -524.8604 34.4922 -258.4918 -16.9500 55.4751 -198.3957 91.7613 -537.1653 -519.7062 -194.7241 5.1899 -74.9539 9.8523</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="3.580191"
                                 y3="-0.150109"
                                 z3="-0.527043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.081579"
                                 y3="-0.298545"
                                 z3="1.676049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.400478"
                                 y3="-1.926181"
                                 z3="0.256917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.289075"
                                 y3="-1.216164"
                                 z3="1.718955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.506033"
                                 y3="-0.342329"
                                 z3="0.549764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.171794"
                                 y3="0.329562"
                                 z3="0.260136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.033738"
                                 y3="-1.175811"
                                 z3="-0.65208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.034917"
                                 y3="-0.382379"
                                 z3="0.449991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.268504"
                                 y3="0.223898"
                                 z3="0.127185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.11998"
                                 y3="1.653763"
                                 z3="-0.237635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.388979"
                                 y3="-0.332408"
                                 z3="-1.894193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.320585"
                                 y3="1.543608"
                                 z3="-0.381957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.117257"
                                 y3="2.255727"
                                 z3="-0.56116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.547897"
                                 y3="-0.522317"
                                 z3="0.371677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.261595"
                                 y3="0.436922"
                                 z3="0.794077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.272895"
                                 y3="-1.938011"
                                 z3="-0.907322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.940551"
                                 y3="-1.722241"
                                 z3="-0.315543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.003433"
                                 y3="-1.393893"
                                 z3="0.863511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.049452"
                                 y3="2.221094"
                                 z3="-0.367347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.153829"
                                 y3="0.431364"
                                 z3="-1.656086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.794632"
                                 y3="-0.973494"
                                 z3="-2.69672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.501139"
                                 y3="0.188215"
                                 z3="-2.293877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.282796"
                                 y3="1.999833"
                                 z3="-0.633641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.144034"
                                 y3="3.280024"
                                 z3="-0.946581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.094013"
                                 y3="-1.777732"
                                 z3="1.853624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 F 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.1016095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.263684 0.000000 2.271727 2.264295 0.000000 6.374108 5.448650 4.963224 0.000000 6.183735 5.700161 5.164126 1.475691 0.000000 4.840567 4.526644 4.224869 2.401195 1.521682 0.000000 6.694158 6.602036 5.560579 2.485550 1.554862 2.562250 0.000000 3.684767 3.285178 2.831339 2.776042 2.543224 1.413880 3.355703 0.000000 2.431417 2.441141 2.433318 4.154983 3.840093 2.446200 4.590831 1.411918 0.000000 5.042749 5.012663 5.045216 3.664902 2.554510 1.415616 3.441036 2.439773 2.807572 0.000000 7.104341 7.390257 6.378495 3.878872 2.598580 3.161526 1.542845 4.149790 5.107602 3.440555 0.000000 2.827639 3.275670 3.689683 5.005978 4.366677 2.845724 5.140850 2.460591 1.415476 2.447309 5.290207 0.000000 4.216767 4.507396 4.834326 4.800352 3.855606 2.458920 4.659666 2.826449 2.434649 1.413430 4.557314 1.409690 0.000000 1.418403 1.426982 1.416239 5.068814 5.060268 3.817622 5.712248 2.518091 1.501153 4.308121 6.357415 2.518393 3.807325 0.000000 6.992853 6.446289 6.158886 2.129293 1.112563 2.159604 2.178118 3.414183 4.583877 2.670514 2.799087 4.858414 4.069565 5.903284 0.000000 6.131869 6.167013 4.816224 2.723721 2.173397 2.777998 1.106787 3.096496 4.276162 3.831258 2.190324 5.030982 4.839431 5.184598 3.084249 0.000000 7.686214 7.436642 6.370083 2.668832 2.170427 3.493897 1.110924 4.264460 5.578326 4.399897 2.174397 6.192716 5.687738 6.634157 2.520758 1.782648 0.000000 4.040173 3.373026 2.535760 2.446943 2.732623 2.167816 3.395191 1.093449 2.185692 3.427449 4.493729 3.454436 3.919692 2.740589 3.737957 2.929568 4.122969 0.000000 6.110727 6.070546 6.114857 4.028004 2.760561 2.177593 3.548078 3.433761 3.904125 1.096635 3.262815 3.437493 2.175636 5.404450 2.449789 4.199959 4.373651 4.332360 0.000000 7.837596 7.999189 7.223333 4.193155 2.860001 3.546098 2.201282 4.758501 5.711812 3.565180 1.106814 5.729722 4.771723 7.066432 2.607568 3.116487 2.545693 5.187072 3.048341 0.000000 7.731331 8.176732 6.928996 4.671592 3.549439 4.161759 2.190992 4.991659 5.919759 4.483676 1.104354 6.152998 5.503759 7.060191 3.802508 2.539276 2.500384 5.217775 4.321692 1.784816 0.000000 6.341825 6.867605 5.916340 4.256768 2.892714 2.882729 2.199938 3.779679 4.480294 2.878119 1.104108 4.483092 3.759377 5.753503 3.189923 2.548620 3.104119 4.325587 2.836924 1.788095 1.784649 0.000000 2.513334 3.354887 4.027471 6.064598 5.460682 3.939902 6.192785 3.449949 2.182106 3.443177 6.260780 1.094228 2.181810 2.728037 5.934757 6.027921 7.258448 4.357257 4.346061 6.703405 7.073337 5.378139 0.000000 4.873294 5.321044 5.800389 5.765484 4.731104 3.448593 5.480824 3.921163 3.428893 2.178316 5.140993 2.172145 1.094738 4.687660 4.765651 5.750737 6.488813 5.014348 2.503643 5.204795 6.055452 4.286191 2.512195 0.000000 7.270607 6.352752 5.723718 0.990666 2.026365 3.267234 2.577692 3.702351 5.100850 4.477201 4.027666 5.959681 5.693174 5.966856 2.460776 2.884917 2.329161 3.267925 4.691954 4.280347 4.673681 4.627981 7.026134 6.626235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1178367 0.3813168 0.3380281</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= 160 160 161 161 161 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 29247 LenC2= 5200 LenP2D= 17793.</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= 162 RedAO= T EigKep= 8.40D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 160 160 160 161 161 MxSgAt= 25 MxSgA2= 25.</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">-761.253258619246</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.313185099014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059926479768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.517570780120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204385681106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.526170651986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008599871865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.531329073810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005158421824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532024754770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000695680960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532048526874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023772104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532050456453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001929580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164516256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114059803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164773022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164710661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164822069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164824851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164824965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164824963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.532164824964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-761.532164825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.589488438354e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.637196409682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.193178413636e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 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">-2.09656157e+00 6.12734330e-01 -6.22017838e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">9 9 9 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048000693 0.047531844 -0.025935727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005634319 -0.007839961 0.074163883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012792600 -0.062945776 -0.038318298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013370363 -0.007883538 0.016272126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231366 -0.003446011 0.004199051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010867980 0.001238544 0.001712988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377550 -0.002868038 -0.003068077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110236 -0.010374644 0.003276187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006305071 -0.001358949 -0.000529845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144543 0.003296571 -0.002280324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676919 -0.001002864 -0.009154459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010189689 0.004629086 -0.002440055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221637 0.009417074 -0.004503776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028444507 0.020914276 -0.008437646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000753316 0.002449336 -0.008322873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383320 0.002492859 0.002136152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002768041 0.001458591 0.001520420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056205 0.001956145 -0.000069308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003742928 0.001870990 0.000146114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005070526 0.003940494 0.003042156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001963376 -0.002621724 -0.003822352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003461668 0.002685837 -0.001402742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003454117 -0.000718709 0.000277428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553063 0.003289590 -0.001286843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010144722 -0.006111026 0.002825820</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074163883</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016050655</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">-761.552541927500</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553164738312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000622810812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553164556466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000181846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553168682871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004126405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553231983585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063300714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553231955583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232229145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232304659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232318953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232319146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232319185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553232319148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-761.553232319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.579938930737e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.608959958647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.179702522284e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="162">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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">37.166781 37.166776 37.167189 29.118290 15.964925 15.959623 15.953263 15.954297 15.954648 15.954575 15.955614 15.953236 15.957810 15.957573 3.298940 3.872933 3.882797 2.507509 1.550989 1.654754 1.672225 1.540094 2.268521 1.617454 1.492526 1.956991 1.605707 2.390486 2.700760 1.676018 1.513178 1.438664 1.173308 1.479509 1.383000 1.360086 2.850614 3.067828 1.413793 1.398379 2.545912 2.209036 3.227751 2.014016 2.922952 1.842749 1.898943 1.300501 1.293927 2.020978 1.382793 1.375155 2.010570 1.691614 1.451899 1.863116 2.967640 2.087142 4.003971 1.442906 1.365750 1.602906 1.171068 1.997039 1.325066 1.358254 1.337913 1.378452 1.083728 1.358647 1.449340 1.418408 1.656977 1.120316 1.684393 1.481027 1.477297 1.315891 1.411036 1.459028 1.456104 1.408720 1.749797 1.268383 1.616865 1.539849 1.351536 2.001880 1.794838 1.748796 2.135947 2.011955 2.012127 1.706892 1.943255 2.130349 1.995310 2.150750 2.196963 2.123888 1.803743 2.026864 1.731661 2.215840 2.083165 2.128074 3.135934 2.202117 2.446120 2.188865 2.575470 2.693548 2.544296 2.852848 3.103470 2.945022 3.063170 3.165048 3.108598 3.047745 3.071706 2.791170 3.006891 3.125364 3.031139 3.007102 2.975094 3.005028 3.088561 3.040911 2.823787 2.688301 3.115919 3.181112 2.676360 2.718410 3.370502 2.776494 3.210184 2.788101 2.727245 3.041737 2.801006 2.956797 4.789861 6.328311 6.352474 6.451643 57.405017 57.396903 57.416681 57.406746 57.405445 57.399885 57.371477 57.394089 57.399411 57.384575 105.849357 135.440994 135.438614 135.432571</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.579938930737D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2735.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 23:47:36 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F F F O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.143121 -0.139865 -0.143688 -0.469237 -0.203667 0.494518 -0.402563 -0.459079 0.266924 -0.437737 -0.705439 -0.398714 -0.211399 0.234378 0.205931 0.236032 0.198206 0.300651 0.250638 0.209896 0.228023 0.242710 0.265620 0.237745 0.343238</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="|"
                               dictRef="cc:occupation"
                               size="162">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</array>
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                           <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">9   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">10  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">11  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">12  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">13  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">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">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   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13103 0.86124 1.03011 0.91221 1.24063 1.38726 1.28226 0.39831 0.49416 0.43206 1.13104 0.86124 1.03125 0.91336 1.36598 1.40131 1.13705 0.47316 0.50050 0.35092 1.13102 0.86124 1.03011 0.91350 1.41408 1.09167 1.40448 0.50005 0.32058 0.50053 1.13236 0.85945 0.94429 0.93060 1.14144 1.14840 1.14381 0.38505 0.36618 0.41075 1.17445 0.81400 0.73967 0.62562 0.91499 0.85156 0.77824 0.17095 0.09410 0.04806 1.17439 0.81394 0.75931 0.38598 0.90492 0.89932 0.78342 -0.21107 -0.18584 0.16564 1.17432 0.81423 0.72812 0.61627 0.91453 0.87943 0.85784 0.16944 0.16531 0.08270 1.17436 0.81390 0.75031 0.60405 0.90589 0.93933 0.77217 0.05413 0.25214 0.20658 1.17428 0.81404 0.75471 0.39548 0.88363 0.90618 0.84259 -0.13523 -0.11633 0.18180 1.17440 0.81403 0.75414 0.55984 0.93605 0.90120 0.77184 0.17914 0.11056 0.22492 1.17424 0.81440 0.72381 0.69030 0.92268 0.90377 0.88185 0.22069 0.19474 0.16122 1.17439 0.81404 0.75356 0.56977 0.95091 0.88823 0.77202 0.15351 0.07041 0.20700 1.17440 0.81414 0.75566 0.52005 0.91038 0.92038 0.77809 -0.05230 0.15931 0.23226 1.17490 0.81367 0.81418 0.37619 0.84847 0.73705 0.69252 0.10715 0.10528 0.08420 0.51640 0.28341 0.51127 0.25560 0.51326 0.29430 0.50718 0.19578 0.51527 0.24310 0.51007 0.28493 0.50997 0.26403 0.51046 0.25061 0.51198 0.22387 0.51502 0.24819 0.48885 0.17022</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F F F O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.169265 -0.165825 -0.167266 -0.462329 -0.211641 0.509988 -0.402195 -0.472863 0.298837 -0.426130 -0.687706 -0.353844 -0.212359 0.246378 0.200189 0.233126 0.192436 0.297041 0.241626 0.205000 0.225998 0.238931 0.264146 0.236789 0.340938</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">-2.11667748e+00 5.68326603e-01 -7.52439695e-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">-5.3801 1.4445 -1.9125</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8898</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.3637 -75.1662 -86.5124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.0846 -2.3008 -2.3769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3171 4.5146 -6.8316 7.0846 -2.3008 -2.3769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.4610 17.9123 -14.6948 -3.3305 -1.6450 0.4132 2.8161 -2.5960 -6.0726 3.9976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2665.4425 -702.5225 -547.3484 33.1745 -215.3807 -20.8331 44.2290 -156.6363 83.2815 -529.2145 -539.8255 -204.3004 0.1633 -70.5697 1.7437</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">-761.5532323</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.963E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.875E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7227056,3.3564576,-5.0791632,5.2672277,-1.7105553,-1.7671526</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11F3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1166775 0.5683266 -0.7524397</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="3.58019062"
                        y3="-0.15010946"
                        z3="-0.5270434">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000065935 0.000078304 -0.000048983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017398 -0.000044661 -0.000158444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014905 0.000051992 0.000022171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000096272 -0.000015591 0.000016979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000081166 0.000001487 -0.000002817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035495 0.000027429 -0.000018063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019751 -0.000002109 0.000021345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027863 -0.000006492 0.000068471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000058644 0.000017259 -0.000212147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026199 0.000001970 0.000058058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001686 -0.000005569 0.000017606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009942 0.000001362 0.000040173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000782 0.000004387 -0.000008313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006615 -0.000118428 0.000338552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007176 0.000017195 -0.000044455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001524 -0.000008626 0.000001711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012193 -0.000003941 0.000007779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011378 -0.000014163 -0.000024755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008529 0.000001183 -0.000016818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004047 0.000010878 -0.000001768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000835 -0.000001097 -0.000012643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012790 0.000006208 -0.000010786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003812 -0.000019366 -0.000024070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000690 0.000000728 -0.000005540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021645 0.000019661 -0.000003242</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="3.08157869"
                        y3="-0.29854532"
                        z3="1.67604938"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.40047836"
                        y3="-1.92618076"
                        z3="0.25691698"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.28907507"
                        y3="-1.21616369"
                        z3="1.71895457"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50603263"
                        y3="-0.34232866"
                        z3="0.54976397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17179374"
                        y3="0.32956243"
                        z3="0.26013647"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.03373776"
                        y3="-1.1758114"
                        z3="-0.65208036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03491742"
                        y3="-0.38237938"
                        z3="0.44999069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26850428"
                        y3="0.22389834"
                        z3="0.12718503"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11997966"
                        y3="1.6537633"
                        z3="-0.23763512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38897898"
                        y3="-0.33240754"
                        z3="-1.89419269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32058549"
                        y3="1.54360821"
                        z3="-0.3819567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1172569"
                        y3="2.25572721"
                        z3="-0.56115975"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5478966"
                        y3="-0.52231747"
                        z3="0.37167696"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.26159511"
                        y3="0.4369225"
                        z3="0.79407669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2728951"
                        y3="-1.93801057"
                        z3="-0.90732229"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.94055078"
                        y3="-1.72224055"
                        z3="-0.31554279"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00343345"
                        y3="-1.39389335"
                        z3="0.86351104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04945233"
                        y3="2.22109431"
                        z3="-0.36734735"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.15382933"
                        y3="0.43136354"
                        z3="-1.65608588"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.79463226"
                        y3="-0.97349387"
                        z3="-2.69672028"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.50113935"
                        y3="0.18821501"
                        z3="-2.29387744"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.28279592"
                        y3="1.99983294"
                        z3="-0.63364077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.14403424"
                        y3="3.280024"
                        z3="-0.94658069"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.09401298"
                        y3="-1.77773177"
                        z3="1.85362373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.1016095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11F3O)]</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="3.58019"
                        y3="-0.15011"
                        z3="-0.52704"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.08158"
                        y3="-0.29855"
                        z3="1.67605"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.40048"
                        y3="-1.92618"
                        z3="0.25692"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.28907"
                        y3="-1.21616"
                        z3="1.71896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50603"
                        y3="-0.34233"
                        z3="0.54976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17179"
                        y3="0.32956"
                        z3="0.26014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.03374"
                        y3="-1.17581"
                        z3="-0.65208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03492"
                        y3="-0.38238"
                        z3="0.44999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2685"
                        y3="0.2239"
                        z3="0.12719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11998"
                        y3="1.65376"
                        z3="-0.23764"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38898"
                        y3="-0.33241"
                        z3="-1.89419"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32059"
                        y3="1.54361"
                        z3="-0.38196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.11726"
                        y3="2.25573"
                        z3="-0.56116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5479"
                        y3="-0.52232"
                        z3="0.37168"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.2616"
                        y3="0.43692"
                        z3="0.79408"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2729"
                        y3="-1.93801"
                        z3="-0.90732"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.94055"
                        y3="-1.72224"
                        z3="-0.31554"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00343"
                        y3="-1.39389"
                        z3="0.86351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.04945"
                        y3="2.22109"
                        z3="-0.36735"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.15383"
                        y3="0.43136"
                        z3="-1.65609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.79463"
                        y3="-0.97349"
                        z3="-2.69672"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.50114"
                        y3="0.18822"
                        z3="-2.29388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2828"
                        y3="1.99983"
                        z3="-0.63364"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.14403"
                        y3="3.28002"
                        z3="-0.94658"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.09401"
                        y3="-1.77773"
                        z3="1.85362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 F 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.1016095999999</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/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/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-23004.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=000136425-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">000136425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">19 19 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000356 0.000078 0.016970 0.005407</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">-2.359345e-06</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">909.7102996947</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="3.580191"
                                 y3="-0.150109"
                                 z3="-0.527043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.081579"
                                 y3="-0.298545"
                                 z3="1.676049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.400478"
                                 y3="-1.926181"
                                 z3="0.256917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.289075"
                                 y3="-1.216164"
                                 z3="1.718955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.506033"
                                 y3="-0.342329"
                                 z3="0.549764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.171794"
                                 y3="0.329562"
                                 z3="0.260136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.033738"
                                 y3="-1.175811"
                                 z3="-0.65208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.034917"
                                 y3="-0.382379"
                                 z3="0.449991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.268504"
                                 y3="0.223898"
                                 z3="0.127185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.11998"
                                 y3="1.653763"
                                 z3="-0.237635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.388979"
                                 y3="-0.332408"
                                 z3="-1.894193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.320585"
                                 y3="1.543608"
                                 z3="-0.381957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.117257"
                                 y3="2.255727"
                                 z3="-0.56116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.547897"
                                 y3="-0.522317"
                                 z3="0.371677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.261595"
                                 y3="0.436922"
                                 z3="0.794077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.272895"
                                 y3="-1.938011"
                                 z3="-0.907322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.940551"
                                 y3="-1.722241"
                                 z3="-0.315543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.003433"
                                 y3="-1.393893"
                                 z3="0.863511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.049452"
                                 y3="2.221094"
                                 z3="-0.367347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.153829"
                                 y3="0.431364"
                                 z3="-1.656086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.794632"
                                 y3="-0.973494"
                                 z3="-2.69672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.501139"
                                 y3="0.188215"
                                 z3="-2.293877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.282796"
                                 y3="1.999833"
                                 z3="-0.633641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.144034"
                                 y3="3.280024"
                                 z3="-0.946581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.094013"
                                 y3="-1.777732"
                                 z3="1.853624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 F 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.1016095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.263683 0.000000 2.271728 2.264295 0.000000 6.374109 5.448650 4.963223 0.000000 6.183735 5.700162 5.164126 1.475692 0.000000 4.840568 4.526644 4.224869 2.401195 1.521682 0.000000 6.694158 6.602036 5.560579 2.485550 1.554861 2.562249 0.000000 3.684768 3.285178 2.831339 2.776041 2.543223 1.413880 3.355702 0.000000 2.431418 2.441141 2.433318 4.154982 3.840093 2.446200 4.590831 1.411918 0.000000 5.042749 5.012663 5.045216 3.664902 2.554510 1.415616 3.441035 2.439773 2.807573 0.000000 7.104341 7.390257 6.378495 3.878873 2.598580 3.161526 1.542845 4.149790 5.107602 3.440555 0.000000 2.827640 3.275670 3.689684 5.005978 4.366677 2.845724 5.140850 2.460590 1.415476 2.447309 5.290207 0.000000 4.216767 4.507396 4.834325 4.800353 3.855606 2.458921 4.659666 2.826448 2.434649 1.413430 4.557314 1.409690 0.000000 1.418403 1.426982 1.416240 5.068814 5.060269 3.817622 5.712248 2.518091 1.501153 4.308121 6.357415 2.518393 3.807325 0.000000 6.992853 6.446289 6.158885 2.129293 1.112562 2.159604 2.178118 3.414182 4.583876 2.670514 2.799088 4.858414 4.069565 5.903284 0.000000 6.131869 6.167013 4.816223 2.723721 2.173397 2.777997 1.106788 3.096496 4.276162 3.831258 2.190324 5.030982 4.839431 5.184599 3.084249 0.000000 7.686214 7.436643 6.370082 2.668833 2.170427 3.493897 1.110924 4.264460 5.578326 4.399897 2.174397 6.192716 5.687738 6.634158 2.520758 1.782648 0.000000 4.040173 3.373026 2.535759 2.446943 2.732623 2.167816 3.395191 1.093449 2.185692 3.427449 4.493729 3.454436 3.919691 2.740589 3.737957 2.929569 4.122970 0.000000 6.110727 6.070546 6.114857 4.028004 2.760561 2.177593 3.548078 3.433760 3.904124 1.096635 3.262815 3.437492 2.175636 5.404450 2.449789 4.199959 4.373652 4.332359 0.000000 7.837596 7.999189 7.223333 4.193156 2.860001 3.546097 2.201282 4.758501 5.711812 3.565179 1.106814 5.729721 4.771723 7.066432 2.607568 3.116488 2.545694 5.187072 3.048341 0.000000 7.731331 8.176732 6.928995 4.671592 3.549439 4.161758 2.190992 4.991658 5.919758 4.483675 1.104353 6.152997 5.503759 7.060191 3.802508 2.539276 2.500384 5.217774 4.321692 1.784816 0.000000 6.341825 6.867604 5.916339 4.256768 2.892714 2.882728 2.199938 3.779678 4.480293 2.878118 1.104108 4.483091 3.759377 5.753503 3.189923 2.548621 3.104119 4.325587 2.836924 1.788095 1.784650 0.000000 2.513334 3.354887 4.027472 6.064598 5.460683 3.939903 6.192785 3.449950 2.182107 3.443177 6.260780 1.094229 2.181810 2.728037 5.934757 6.027921 7.258448 4.357256 4.346060 6.703404 7.073337 5.378139 0.000000 4.873295 5.321045 5.800389 5.765484 4.731104 3.448593 5.480824 3.921163 3.428894 2.178316 5.140994 2.172145 1.094738 4.687660 4.765651 5.750737 6.488813 5.014347 2.503642 5.204795 6.055451 4.286191 2.512195 0.000000 7.270607 6.352752 5.723717 0.990666 2.026365 3.267234 2.577692 3.702350 5.100850 4.477201 4.027667 5.959681 5.693174 5.966857 2.460775 2.884917 2.329161 3.267926 4.691954 4.280348 4.673681 4.627981 7.026134 6.626235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11F3O</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="-3.430294"
                                 y3="0.381637"
                                 z3="0.968144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.204136"
                                 y3="-0.77741"
                                 z3="-0.963105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.326734"
                                 y3="-1.603985"
                                 z3="0.953656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.134896"
                                 y3="-1.836895"
                                 z3="-1.208103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.479548"
                                 y3="-0.535421"
                                 z3="-0.603912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.180133"
                                 y3="0.249687"
                                 z3="-0.500752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.164849"
                                 y3="-0.749147"
                                 z3="0.775319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.028806"
                                 y3="-0.419227"
                                 z3="-0.200622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.223179"
                                 y3="0.318523"
                                 z3="-0.04992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.168023"
                                 y3="1.655907"
                                 z3="-0.663126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.65619"
                                 y3="0.552814"
                                 z3="1.44154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.234081"
                                 y3="1.725958"
                                 z3="-0.200187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.029812"
                                 y3="2.390306"
                                 z3="-0.509388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.510392"
                                 y3="-0.402764"
                                 z3="0.22628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.186295"
                                 y3="0.013847"
                                 z3="-1.264676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.453923"
                                 y3="-1.27805"
                                 z3="1.438512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.032294"
                                 y3="-1.42633"
                                 z3="0.623286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.024871"
                                 y3="-1.508547"
                                 z3="-0.105774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.096863"
                                 y3="2.180437"
                                 z3="-0.91755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.373174"
                                 y3="1.090774"
                                 z3="0.792254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.168066"
                                 y3="0.332757"
                                 z3="2.395036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.815768"
                                 y3="1.235115"
                                 z3="1.658819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.165441"
                                 y3="2.286542"
                                 z3="-0.075088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.025933"
                                 y3="3.477666"
                                 z3="-0.636204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.926342"
                                 y3="-2.431064"
                                 z3="-1.163435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 F 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.1016095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1178367 0.3813167 0.3380280</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= 5671 NPrTT= 29247 LenC2= 5200 LenP2D= 17793.</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= 162 RedAO= T EigKep= 8.40D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25.</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">-761.274150260813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.307752975135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033602714322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.533851009474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226098034339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.547054604881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013203595408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.552144128206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005089523324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553189984324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001045856118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553224461900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034477577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553225582013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001120113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221516701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004065312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221606940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221655341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221766713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221768786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221768855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221768840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.553221768863</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">-761.553221769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.579939583209e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.608960141437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.179702661653e+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=89431042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99544 IEndB=       99544 NGot=   402653184 MDV=   315387435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387435 LenY=   315360750</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=  13203 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652768 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=89339001.</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= 13203 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 2.14D+02 7.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 5.19D+01 1.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 2.55D-01 5.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 1.12D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 2.14D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 1.65D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 5.24D-16 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 360 with 78 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 109.50 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">137.913 -5.485 117.673 -2.854 -2.565 72.915</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.733 -6.211 228.761 -16.843 -8.634 116.433</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">PT985.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 23:51:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-24.29879 -24.29871 -24.29147 -18.77065 -10.14630 -9.96981 -9.94511 -9.93289 -9.93071 -9.92774 -9.92720 -9.92571 -9.91393 -9.89879 -1.18045 -1.10714 -1.09919 -0.93973 -0.80726 -0.74154 -0.71758 -0.69581 -0.63767 -0.62596 -0.57331 -0.56599 -0.54231 -0.50905 -0.50716 -0.49559 -0.46838 -0.45600 -0.43007 -0.41785 -0.40555 -0.39019 -0.38329 -0.38139 -0.37712 -0.36392 -0.35867 -0.35683 -0.35084 -0.33820 -0.33633 -0.33360 -0.32283 -0.31777 -0.30729 -0.28709 -0.25125 -0.24551 -0.22818</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.07413 -0.05819 0.02920 0.03872 0.04368 0.04892 0.08073 0.08910 0.10196 0.10431 0.11358 0.11848 0.12748 0.14243 0.14312 0.15553 0.16351 0.17557 0.17728 0.18849 0.19242 0.20773 0.21327 0.23918 0.25125 0.25682 0.26371 0.27418 0.27759 0.28555 0.29125 0.30583 0.30959 0.32569 0.33667 0.34710 0.35572 0.37462 0.38148 0.38318 0.38964 0.40049 0.40430 0.41623 0.43128 0.44904 0.45875 0.47789 0.49591 0.51702 0.54221 0.56330 0.58292 0.61072 0.61707 0.63926 0.67519 0.69222 0.71946 0.74782 0.76610 0.77615 0.78587 0.80849 0.87000 0.88235 0.88863 0.90567 0.90683 0.93647 0.95600 0.96574 0.99359 1.01804 1.02597 1.03412 1.06330 1.07801 1.08261 1.09231 1.10021 1.10936 1.12792 1.13684 1.15804 1.19005 1.23740 1.29284 1.30811 1.37253 1.47007 1.69775 1.80732 1.84816 2.17815 22.24606 22.40832 22.50208 22.54450 22.55346 22.61731 22.63064 22.65752 22.69510 22.76933 41.50465 52.91705 52.93495 53.06448</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">F F F O C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.169283 -0.165864 -0.167276 -0.462300 -0.211762 0.510160 -0.402181 -0.473080 0.298772 -0.426127 -0.687605 -0.353858 -0.212285 0.246512 0.200220 0.233127 0.192427 0.297074 0.241611 0.204977 0.225976 0.238892 0.264177 0.236743 0.340953</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.169283 -0.165864 -0.167276 -0.121347 -0.011542 0.510160 0.023374 -0.176006 0.298772 -0.184516 -0.017760 -0.089682 0.024458 0.246512</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">2.18345429e+00 7.60299203e-01 1.54900602e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.37913230e+02 -5.48513873e+00 1.17673459e+02 -2.85393415e+00 -2.56543907e+00 7.29153737e+01</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">-12.5628 -9.8054 -0.0009 -0.0008 -0.0006 2.9159 15.8821 23.0807 82.5638</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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>
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                        <array dataType="xsd:double" id="a1.49" size="3">-0.000025701 0.000005254 0.000020545</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="3.081579"
                        y3="-0.298545"
                        z3="1.676049"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.400478"
                        y3="-1.926181"
                        z3="0.256917"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.289075"
                        y3="-1.216164"
                        z3="1.718955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.506033"
                        y3="-0.342329"
                        z3="0.549764"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.171794"
                        y3="0.329562"
                        z3="0.260136"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.033738"
                        y3="-1.175811"
                        z3="-0.65208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.034917"
                        y3="-0.382379"
                        z3="0.449991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.268504"
                        y3="0.223898"
                        z3="0.127185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11998"
                        y3="1.653763"
                        z3="-0.237635"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.388979"
                        y3="-0.332408"
                        z3="-1.894193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.320585"
                        y3="1.543608"
                        z3="-0.381957"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.117257"
                        y3="2.255727"
                        z3="-0.56116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.547897"
                        y3="-0.522317"
                        z3="0.371677"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.261595"
                        y3="0.436922"
                        z3="0.794077"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.272895"
                        y3="-1.938011"
                        z3="-0.907322"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.940551"
                        y3="-1.722241"
                        z3="-0.315543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.003433"
                        y3="-1.393893"
                        z3="0.863511"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.049452"
                        y3="2.221094"
                        z3="-0.367347"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.153829"
                        y3="0.431364"
                        z3="-1.656086"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.794632"
                        y3="-0.973494"
                        z3="-2.69672"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.501139"
                        y3="0.188215"
                        z3="-2.293877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.282796"
                        y3="1.999833"
                        z3="-0.633641"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.144034"
                        y3="3.280024"
                        z3="-0.946581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.094013"
                        y3="-1.777732"
                        z3="1.853624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.1016095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,10,12,8,6,9,5,14,1,2,3,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25FFFOCC3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s6;s7;s9;s10s12;s1s2s3s9;s5;s7;s7;s8;s10;s11;s11;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
