<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-1.6984"
                        y3="-2.2701"
                        z3="-0.1980"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.3416"
                        y3="-0.9615"
                        z3="-1.8149"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.7144"
                        y3="-1.4637"
                        z3="-0.1936"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.8803"
                        y3="1.6544"
                        z3="-1.1716"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.5713"
                        y3="2.2740"
                        z3="0.8902"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.1678"
                        y3="0.8774"
                        z3="0.3927"/>
                  <atom elementType="F"
                        id="a7"
                        x3="5.9863"
                        y3="0.6576"
                        z3="-0.3921"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.0113"
                        y3="-0.3198"
                        z3="1.6884"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.4232"
                        y3="-0.9664"
                        z3="1.8432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4187"
                        y3="0.3916"
                        z3="-0.0275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9219"
                        y3="0.0507"
                        z3="0.3034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5971"
                        y3="-0.6961"
                        z3="0.4518"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1713"
                        y3="0.7187"
                        z3="-1.5101"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4296"
                        y3="-1.1664"
                        z3="-0.4818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8927"
                        y3="1.2191"
                        z3="0.1110"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0528"
                        y3="-0.3304"
                        z3="0.2239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9702"
                        y3="-1.3388"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.4211"
                        y3="1.0009"
                        z3="0.2466"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3078"
                        y3="-1.0029"
                        z3="-0.2091"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7587"
                        y3="1.3368"
                        z3="0.0374"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7020"
                        y3="0.3349"
                        z3="-0.1903"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2366"
                        y3="1.3017"
                        z3="0.5585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4021"
                        y3="-1.6275"
                        z3="-0.0888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7966"
                        y3="1.1920"
                        z3="-1.6886"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1955"
                        y3="-0.1861"
                        z3="-2.1258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9029"
                        y3="1.4199"
                        z3="-1.9118"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5923"
                        y3="-1.1900"
                        z3="1.7988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5184"
                        y3="-0.1267"
                        z3="2.3247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6727"
                        y3="-2.3830"
                        z3="-0.0139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7360"
                        y3="1.8132"
                        z3="0.4564"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0426"
                        y3="-1.7827"
                        z3="-0.3862"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0681"
                        y3="2.3777"
                        z3="0.0597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 F 7 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.11602239999985</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/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/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-3114.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=000036962.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000036962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 19 19 19 19 19 19 16 16 12 12 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="32">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 14 14 15 15 15 21 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.354 1.3516 1.3499 1.3545 1.3503 1.3498 1.3395 1.4365 0.9721 1.428 0.9726 1.5765 1.5635 1.5383 1.0977 1.5348 1.5312 1.5181 1.0944 1.0921 1.0947 1.0901 1.3815 1.3815 1.3949 1.0858 1.3949 1.0831 1.3948 1.086 1.3948 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 1 1 1 2 2 3 4 4 4 5 5 6 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 2 3 11 3 11 11 5 6 11 6 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.2736 107.8796 113.8724 113.6803 103.0277 109.8093 107.7799 108.1529 108.5111 105.5537 106.1706 112.3033 114.4032 109.3352 110.5633 107.9766 107.3675 114.1649 108.9569 107.5597 113.0927 111.2708 112.5822 106.6109 104.8213 108.0336 107.1658 106.8409 111.133 107.8142 111.2743 112.3504 107.0484 106.7154 111.0019 107.589 111.883 112.3043 119.0277 119.0322 121.9401 119.0321 121.472 119.4958 119.0278 123.8662 117.0638 119.9969 120.0241 119.9789 120.0016 120.0566 119.94 120.0005 119.998 120.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 7 20 7 20 7 19 7 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-71.002 49.5698 165.5809 -56.4021 69.1458 -175.1443 49.5103 -66.7836 167.8309 176.2913 59.9974 -65.3881 -66.9227 176.7835 51.3979 -53.9626 -175.9419 63.8094 177.2637 55.2845 -64.9643 59.6654 -62.3139 177.4373 165.492 -74.5423 46.9038 -65.6291 54.3365 175.7827 51.7367 171.7023 -66.8516 -58.0591 -177.4036 61.5947 59.9997 -59.3448 179.6535 -171.8893 68.7662 -52.2355 179.6428 60.1297 -60.9849 60.0025 -59.5105 179.3748 -66.9277 173.5593 52.4446 86.6078 -93.3833 -150.0033 30.0056 -28.9762 151.0327 -179.9899 -0.1317 0.0009 179.8591 179.9899 2.4241 -0.0009 -177.5667 0.0061 179.9792 -179.8549 0.1182 -0.0061 -179.5053 177.7241 -1.775 -179.9539 -0.0132 0.0729 -179.9863 179.954 0.0132 -0.5463 179.5129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9558 LenP2D= 31184.</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= 232 RedAO= T EigKep= 6.32D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 24 out of a maximum of 179</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="90">0.00250 0.00301 0.00391 0.00498 0.00665 0.00760 0.01012 0.01597 0.02156 0.02157 0.02158 0.02158 0.02194 0.02240 0.02253 0.02291 0.02749 0.03505 0.04528 0.04790 0.05218 0.05492 0.05626 0.05869 0.06617 0.06854 0.07793 0.08111 0.08372 0.08543 0.08988 0.09234 0.15376 0.15477 0.15980 0.15998 0.16003 0.16012 0.16075 0.16143 0.16831 0.18050 0.18239 0.20208 0.21674 0.21975 0.22043 0.23599 0.23991 0.24434 0.24921 0.24990 0.25188 0.26290 0.26575 0.26845 0.27303 0.28642 0.28721 0.29471 0.31684 0.32479 0.33634 0.33921 0.34366 0.34562 0.34858 0.35226 0.35256 0.35286 0.35493 0.35559 0.36867 0.41842 0.42601 0.43630 0.45577 0.45972 0.46490 0.46948 0.48546 0.49169 0.52382 0.52948 0.54409 0.54772 0.54925 0.55136 0.56219 0.73999</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.14338837D-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">0.00131201 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.67925 2.67942 2.64595 2.68193 2.67300 2.63196 2.65851 2.72832 1.92077 2.82310 1.86620 2.98953 2.94915 2.92500 2.09359 2.97686 2.96066 2.87463 2.09321 2.08316 2.08214 2.07958 2.67626 2.68238 2.66933 2.07176 2.66429 2.06943 2.65511 2.06635 2.65941 2.06683 1.84916 1.93122 1.95484 2.02715 1.79601 1.92797 1.85895 1.88532 1.93942 1.87639 1.81783 1.98640 1.93115 1.90425 1.84135 1.91382 1.90369 1.98099 1.91463 1.90738 1.90285 1.96268 1.94560 1.89073 1.87507 1.88415 1.84306 1.85994 1.92327 1.86288 1.99643 1.96902 1.86042 1.86572 1.95854 1.86275 1.93157 1.97812 2.10047 2.09983 2.08284 2.10991 2.09193 2.08134 2.10653 2.08810 2.08839 2.05940 2.12746 2.09632 2.06271 2.12666 2.09381 2.06995 2.06828 2.14494 -0.62956 1.55471 -2.70929 3.04188 -1.10185 0.98626 1.10589 -1.01529 3.11640 -2.93971 1.22230 -0.92920 -0.88411 -3.00529 1.12640 -0.95365 -3.04945 1.09459 3.04042 0.94462 -1.19453 0.99723 -1.09857 3.04547 2.98214 -1.20380 0.91501 -1.05037 1.04687 -3.11750 0.97645 3.07369 -1.09068 -0.86008 -2.93307 1.21633 1.29575 -0.77724 -2.91103 -2.82135 1.38884 -0.74495 -2.80753 1.39986 -0.69203 1.39030 -0.68549 -2.77738 -0.80800 -2.88379 1.30751 2.27008 -0.86050 -1.95892 1.19369 0.18423 -2.94635 -3.14095 0.00401 -0.01026 3.13470 3.13751 0.01572 0.00682 -3.11497 0.00563 -3.14044 -3.13930 -0.00219 0.00105 -3.13824 3.12284 -0.01645 3.13742 0.00258 0.00022 -3.13462 -3.14073 -0.00589 -0.00140 3.13345</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00017 -0.00016 -0.00007 0.00005 -0.00005 -0.00003 -0.00004 -0.00007 0.00003 0.00017 -0.00001 0.00007 0.00005 0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00011 -0.00003 -0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00007 0.00004 -0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">-0.00006 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00006 0.00001 -0.00005 0.00005 -0.00007 -0.00001 0.00010 -0.00001 -0.00006 -0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00015 0.00026 0.00023 0.00214 0.00213 0.00209 -0.00021 -0.00031 -0.00028 -0.00021 -0.00031 -0.00028 -0.00023 -0.00033 -0.00030 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00007 0.00008 0.00007 -0.00056 -0.00057 -0.00050 -0.00045 -0.00045 -0.00038 -0.00051 -0.00052 -0.00044 0.00009 0.00011 0.00011 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00058 -0.00054 -0.00049 -0.00046 -0.00049 -0.00046 0.00006 0.00006 0.00002 0.00002 -0.00005 -0.00012 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00007 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00062 -0.00046 -0.00022 0.00012 -0.00013 -0.00004 -0.00015 -0.00014 0.00008 0.00060 0.00003 0.00023 0.00000 0.00010 -0.00003 -0.00010 -0.00001 0.00001 -0.00006 -0.00004 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00016 -0.00018 -0.00010 0.00028 0.00004 -0.00027 0.00010 -0.00002 -0.00001 0.00003 -0.00003 -0.00024 0.00038 -0.00011 0.00011 -0.00016 -0.00043 0.00022 0.00003 0.00019 -0.00003 -0.00002 0.00018 -0.00006 -0.00001 -0.00006 0.00016 -0.00017 -0.00037 0.00033 0.00000 0.00006 0.00006 -0.00020 0.00001 -0.00007 0.00025 -0.00006 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00006 0.00001 0.00006 -0.00003 -0.00003 0.00006 0.00004 -0.00010 0.00069 0.00039 0.00026 0.00136 0.00160 0.00148 -0.00053 -0.00038 -0.00035 -0.00077 -0.00061 -0.00058 -0.00063 -0.00047 -0.00044 -0.00019 -0.00019 -0.00061 -0.00025 -0.00026 -0.00068 -0.00014 -0.00014 -0.00056 -0.00045 -0.00056 -0.00052 -0.00060 -0.00070 -0.00067 -0.00065 -0.00075 -0.00072 0.00086 0.00091 0.00043 0.00070 0.00075 0.00027 0.00094 0.00099 0.00051 0.00019 -0.00006 -0.00011 0.00003 -0.00022 -0.00027 0.00016 -0.00010 -0.00014 -0.00097 -0.00103 -0.00080 -0.00086 -0.00047 -0.00053 -0.00013 0.00000 -0.00006 0.00006 0.00011 0.00000 0.00005 -0.00006 0.00007 0.00008 -0.00006 -0.00004 -0.00003 -0.00003 0.00008 0.00008 -0.00004 -0.00005 -0.00006 -0.00007 0.00002 0.00003 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00056 -0.00043 -0.00020 0.00012 -0.00011 -0.00004 -0.00012 -0.00013 0.00010 0.00060 0.00002 0.00022 -0.00001 0.00009 -0.00001 -0.00011 -0.00001 0.00002 -0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00016 -0.00015 -0.00010 0.00025 0.00003 -0.00025 0.00012 -0.00003 0.00005 0.00004 -0.00008 -0.00020 0.00031 -0.00012 0.00020 -0.00016 -0.00049 0.00017 0.00006 0.00018 -0.00003 0.00000 0.00014 -0.00006 0.00000 -0.00005 0.00016 -0.00014 -0.00033 0.00029 -0.00003 0.00005 0.00006 -0.00019 0.00002 -0.00004 0.00021 -0.00007 -0.00001 0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00005 -0.00003 -0.00003 0.00005 0.00003 -0.00008 0.00084 0.00065 0.00049 0.00350 0.00374 0.00356 -0.00075 -0.00069 -0.00063 -0.00098 -0.00092 -0.00086 -0.00086 -0.00080 -0.00075 -0.00018 -0.00021 -0.00061 -0.00022 -0.00025 -0.00066 -0.00012 -0.00016 -0.00056 -0.00040 -0.00050 -0.00047 -0.00056 -0.00066 -0.00063 -0.00058 -0.00067 -0.00064 0.00029 0.00034 -0.00007 0.00025 0.00030 -0.00012 0.00043 0.00048 0.00006 0.00028 0.00005 0.00000 0.00012 -0.00012 -0.00017 0.00024 0.00000 -0.00005 -0.00155 -0.00157 -0.00129 -0.00132 -0.00096 -0.00099 -0.00007 0.00006 -0.00004 0.00008 0.00005 -0.00012 0.00003 -0.00014 0.00005 0.00008 -0.00007 -0.00004 -0.00002 -0.00006 0.00015 0.00012 -0.00002 -0.00005 -0.00005 -0.00008 0.00001 0.00004 0.00004 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.67981 2.67898 2.64575 2.68206 2.67289 2.63192 2.65839 2.72818 1.92087 2.82370 1.86623 2.98975 2.94915 2.92509 2.09358 2.97676 2.96065 2.87465 2.09314 2.08312 2.08216 2.07955 2.67624 2.68239 2.66934 2.07176 2.66429 2.06942 2.65512 2.06635 2.65943 2.06684 1.84932 1.93107 1.95473 2.02741 1.79604 1.92772 1.85907 1.88529 1.93947 1.87643 1.81774 1.98620 1.93147 1.90413 1.84156 1.91365 1.90320 1.98116 1.91469 1.90756 1.90282 1.96268 1.94574 1.89067 1.87507 1.88410 1.84322 1.85980 1.92294 1.86318 1.99640 1.96907 1.86048 1.86553 1.95857 1.86271 1.93178 1.97805 2.10045 2.09988 2.08280 2.10994 2.09193 2.08132 2.10653 2.08812 2.08837 2.05943 2.12741 2.09634 2.06276 2.12663 2.09379 2.07000 2.06831 2.14486 -0.62872 1.55536 -2.70880 3.04538 -1.09812 0.98983 1.10514 -1.01598 3.11577 -2.94069 1.22138 -0.93006 -0.88497 -3.00609 1.12566 -0.95383 -3.04966 1.09398 3.04020 0.94436 -1.19519 0.99711 -1.09873 3.04491 2.98173 -1.20430 0.91454 -1.05094 1.04621 -3.11813 0.97587 3.07302 -1.09132 -0.85979 -2.93273 1.21626 1.29600 -0.77694 -2.91115 -2.82093 1.38932 -0.74489 -2.80725 1.39990 -0.69203 1.39042 -0.68561 -2.77754 -0.80776 -2.88379 1.30746 2.26853 -0.86207 -1.96021 1.19237 0.18327 -2.94734 -3.14102 0.00407 -0.01030 3.13478 3.13756 0.01560 0.00685 -3.11512 0.00569 -3.14035 -3.13938 -0.00223 0.00103 -3.13830 3.12299 -0.01634 3.13739 0.00252 0.00017 -3.13470 -3.14073 -0.00585 -0.00136 3.13352</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">0.000172 0.000033 0.004869 0.001312</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">-3.835759e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 14 14 15 15 15 21 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4178 1.4179 1.4002 1.4192 1.4145 1.3928 1.4068 1.4438 1.0164 1.4939 0.9876 1.582 1.5606 1.5478 1.1079 1.5753 1.5667 1.5212 1.1077 1.1024 1.1018 1.1005 1.4162 1.4195 1.4125 1.0963 1.4099 1.0951 1.405 1.0935 1.4073 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 1 1 1 2 2 3 4 4 4 5 5 6 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 2 3 11 3 11 11 5 6 11 6 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">105.949 110.6509 112.0039 116.1472 102.9038 110.4646 106.5101 108.021 111.1208 107.5094 104.1538 113.8122 110.6469 109.1056 105.5018 109.6537 109.0732 113.5026 109.7004 109.285 109.0254 112.4533 111.4745 108.331 107.4334 107.9539 105.5994 106.5665 110.1953 106.7354 114.3868 112.8163 106.5939 106.8979 112.2163 106.728 110.6707 113.338 120.3478 120.3112 119.338 120.8889 119.8589 119.2519 120.6954 119.6392 119.6558 117.9947 121.8944 120.1105 118.1844 121.8488 119.9666 118.5994 118.5035 122.896</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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 7 20 7 20 7 19 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-36.0708 89.0784 -155.2307 174.2867 -63.1316 56.5087 63.3627 -58.1718 178.5566 -168.433 70.0326 -53.2391 -50.6559 -172.1903 64.538 -54.64 -174.7207 62.7153 174.2032 54.1225 -68.4416 57.137 -62.9437 174.4923 170.8638 -68.9727 52.4262 -60.182 59.9815 -178.6196 55.9462 176.1097 -62.4914 -49.2789 -168.0524 69.6905 74.2407 -44.5328 -166.7898 -161.6517 79.5748 -42.6823 -160.8598 80.206 -39.6502 79.6584 -39.2758 -159.132 -46.2949 -165.2291 74.9147 130.0661 -49.3031 -112.2377 68.3932 10.5556 -168.8136 -179.9631 0.2298 -0.5879 179.605 179.7661 0.9007 0.3907 -178.4748 0.3228 -179.9337 -179.8689 -0.1254 0.0604 -179.8079 178.9257 -0.9426 179.7607 0.1476 0.0125 -179.6006 -179.9508 -0.3373 -0.08</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.6984"
                                 y3="-2.2701"
                                 z3="-0.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.3416"
                                 y3="-0.9615"
                                 z3="-1.8149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.7144"
                                 y3="-1.4637"
                                 z3="-0.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.8803"
                                 y3="1.6544"
                                 z3="-1.1716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.5713"
                                 y3="2.2740"
                                 z3="0.8902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.1678"
                                 y3="0.8774"
                                 z3="0.3927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="5.9863"
                                 y3="0.6576"
                                 z3="-0.3921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.0113"
                                 y3="-0.3198"
                                 z3="1.6884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.4232"
                                 y3="-0.9664"
                                 z3="1.8432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4187"
                                 y3="0.3916"
                                 z3="-0.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9219"
                                 y3="0.0507"
                                 z3="0.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5971"
                                 y3="-0.6961"
                                 z3="0.4518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1713"
                                 y3="0.7187"
                                 z3="-1.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4296"
                                 y3="-1.1664"
                                 z3="-0.4818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8927"
                                 y3="1.2191"
                                 z3="0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0528"
                                 y3="-0.3304"
                                 z3="0.2239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9702"
                                 y3="-1.3388"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4211"
                                 y3="1.0009"
                                 z3="0.2466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3078"
                                 y3="-1.0029"
                                 z3="-0.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7587"
                                 y3="1.3368"
                                 z3="0.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.7020"
                                 y3="0.3349"
                                 z3="-0.1903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2366"
                                 y3="1.3017"
                                 z3="0.5585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4021"
                                 y3="-1.6275"
                                 z3="-0.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.7966"
                                 y3="1.1920"
                                 z3="-1.6886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1955"
                                 y3="-0.1861"
                                 z3="-2.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9029"
                                 y3="1.4199"
                                 z3="-1.9118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5923"
                                 y3="-1.1900"
                                 z3="1.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.5184"
                                 y3="-0.1267"
                                 z3="2.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.6727"
                                 y3="-2.3830"
                                 z3="-0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7360"
                                 y3="1.8132"
                                 z3="0.4564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0426"
                                 y3="-1.7827"
                                 z3="-0.3862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.0681"
                                 y3="2.3777"
                                 z3="0.0597">
                              <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 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 F 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.11602239999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.177270 0.000000 2.171303 2.182979 0.000000 4.212658 2.747174 3.372648 0.000000 4.753418 4.223599 4.056070 2.174949 0.000000 4.043961 3.404417 2.455620 2.169889 2.178718 0.000000 8.225796 8.602311 9.931913 8.956440 8.802815 10.186755 0.000000 2.731315 3.576868 2.784058 3.582210 2.771015 2.786148 8.321382 0.000000 3.219832 4.585394 4.638491 5.183698 4.513915 5.155660 6.211443 2.523657 0.000000 2.958268 2.953510 3.785679 2.993844 3.003213 3.803725 6.420881 2.446789 2.460178 0.000000 2.384841 2.384930 2.398640 2.380338 2.389376 2.394885 7.961889 1.436484 2.984120 1.576489 0.000000 2.858153 3.720796 4.426600 4.500288 4.364911 5.018333 5.620333 2.911105 1.428040 1.563544 2.631557 0.000000 3.603688 2.761553 4.364585 2.885966 3.733684 4.429204 6.258570 3.833339 3.799686 1.538280 2.607606 2.537942 0.000000 1.354012 1.351623 1.349873 2.938685 3.706591 2.821916 8.611759 2.366743 3.685660 2.584080 1.534806 3.202141 3.116235 0.000000 3.700858 2.961050 2.822302 1.354512 1.350283 1.349813 8.910950 2.373451 4.332680 2.612396 1.531218 3.995352 3.206927 2.501296 0.000000 4.244047 4.885258 5.892306 5.497484 5.348753 6.339017 4.102197 4.319928 2.383742 2.587044 3.993720 1.518136 3.008984 4.613981 5.183789 0.000000 4.764702 5.625993 6.688572 6.675363 6.674790 7.484432 3.638172 5.357617 3.165898 3.805219 5.094639 2.499740 4.047596 5.424001 6.397558 1.381514 0.000000 5.278957 5.548343 6.626642 5.526590 5.192212 6.591677 3.638192 4.844503 3.226609 2.917335 4.446094 2.499778 3.144228 5.362560 5.320006 1.381492 2.415879 0.000000 6.138433 6.840675 8.035438 7.723758 7.698607 8.702499 2.368145 6.633111 4.393562 4.931269 6.338919 3.781562 4.971805 6.744899 7.542344 2.392649 1.394908 2.789716 0.000000 6.545615 6.776936 7.983945 6.755655 6.455580 7.947747 2.368118 6.225996 4.437477 4.283490 5.830440 3.781551 4.268689 6.695568 6.652848 2.392579 2.789616 1.394908 2.415879 0.000000 6.910225 7.343860 8.606437 7.758563 7.604504 8.905478 1.339509 7.001896 4.912905 5.123601 6.648350 4.280824 5.063421 7.293737 7.651932 2.762688 2.415917 2.415976 1.394796 1.394800 0.000000 3.932799 3.896938 4.506460 3.179118 2.550729 3.957506 6.327953 2.656218 2.688879 1.097651 2.114311 2.167405 2.150177 3.461646 2.694800 2.831441 4.191374 2.692793 5.152860 4.029293 5.087747 0.000000 2.199309 3.309209 4.121090 4.766285 5.002125 5.233579 6.041272 3.270018 2.042088 2.180421 2.893294 1.094431 2.802416 2.895788 4.358757 2.122513 2.585805 3.331267 3.957157 4.479929 4.727627 3.067107 0.000000 4.520293 3.808125 5.443977 3.741750 4.377635 5.392221 5.375824 4.644779 4.155927 2.208359 3.558212 2.861125 1.092111 4.174540 4.104903 2.748344 3.739143 2.533874 4.397162 3.431338 4.269856 2.475681 3.265665 0.000000 3.212192 2.302965 4.212875 3.392063 4.559909 4.822141 6.475507 4.226479 4.092019 2.187788 2.989573 2.744510 1.094685 2.941926 3.775281 3.255267 3.983695 3.726103 4.961916 4.757558 5.291796 3.069317 2.565956 1.753444 0.000000 4.145604 2.783938 4.378572 2.124382 3.371090 4.032939 7.095891 4.149283 4.642520 2.200554 2.796459 3.509140 1.090084 3.326358 2.844529 4.044864 5.125104 3.985377 5.993375 5.053395 5.962859 2.561310 3.783253 1.729178 1.767893 0.000000 2.272682 3.697633 2.923675 4.309621 3.712585 3.589493 8.102398 0.972110 2.028351 2.685920 1.970836 2.617598 4.075683 2.429561 3.216127 4.062755 4.906513 4.828742 6.235210 6.174176 6.774958 3.095939 2.780660 4.852085 4.285015 4.588617 0.000000 3.984016 5.100272 5.103528 5.191107 4.167421 5.167331 6.155815 2.615635 0.972626 2.584499 3.173671 1.959123 3.986989 4.200967 4.283369 2.609452 3.589467 3.034839 4.641920 4.227661 4.903143 2.393703 2.844452 4.233550 4.507786 4.728636 2.421205 0.000000 4.376432 5.514297 6.455420 6.962519 7.071392 7.588674 4.513117 5.393930 3.242811 4.153955 5.209023 2.714889 4.466262 5.266167 6.630566 2.157311 1.085843 3.403225 2.148565 3.875428 3.396492 4.729554 2.394163 4.370926 4.184861 5.554187 4.785327 3.898839 0.000000 5.375563 5.429971 6.392764 4.897533 4.353545 5.977845 4.485578 4.484392 3.372363 2.626374 4.063256 2.755667 2.950059 5.206770 4.679436 2.179321 3.415635 1.083148 3.871365 2.119866 3.376499 2.040394 3.730275 2.422682 3.794160 3.567471 4.679618 2.955724 4.325122 0.000000 6.761217 7.565842 8.764925 8.671958 8.721094 9.618435 2.616423 7.496769 5.193787 5.889146 7.234719 4.652463 5.891087 7.498182 8.498647 3.379394 2.154325 3.875710 1.085994 3.399870 2.153744 6.186755 4.652609 5.345428 5.745697 6.923371 7.010522 5.528083 2.472932 4.957225 0.000000 7.410869 7.466501 8.682616 7.093626 6.691944 8.378057 2.615790 6.847501 5.258248 4.907502 6.430740 4.652938 4.815503 7.421184 7.056750 3.379675 3.875733 2.154790 3.399730 1.086139 2.153453 4.465089 5.431688 3.894246 5.433946 5.432774 6.913254 4.899246 4.961534 2.432020 4.296208 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6664017 0.1580815 0.1477538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-24.32150 -24.29738 -18.79515 -18.78674 -10.17767 -10.17651 -10.03554 -10.00512 -9.98176 -9.95428 -9.93097 -9.93055 -9.92935 -9.92886 -9.92858 -9.90052 -1.26309 -1.25298 -1.17000 -1.16365 -1.15931 -1.15396 -1.15134 -1.00137 -0.97437 -0.82062 -0.79123 -0.74141 -0.71508 -0.70541 -0.67605 -0.64130 -0.62496 -0.60299 -0.59088 -0.58435 -0.57174 -0.56478 -0.55787 -0.55092 -0.54589 -0.51673 -0.51098 -0.49341 -0.47073 -0.45979 -0.44980 -0.43516 -0.43183 -0.42587 -0.42498 -0.42393 -0.41968 -0.41116 -0.40857 -0.40814 -0.40343 -0.39100 -0.38857 -0.38411 -0.37865 -0.37416 -0.37353 -0.36828 -0.36411 -0.35919 -0.34532 -0.33885 -0.33173 -0.32325 -0.31831 -0.30061 -0.27755 -0.25774 -0.24685 -0.22873</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.06445 -0.05658 -0.00989 0.02006 0.02995 0.05496 0.05747 0.06408 0.07078 0.07556 0.07938 0.09459 0.10310 0.10658 0.11021 0.11504 0.13001 0.13317 0.13604 0.13948 0.14257 0.16359 0.16778 0.17431 0.18552 0.19407 0.19840 0.21286 0.21615 0.22376 0.23690 0.24455 0.25521 0.26346 0.26719 0.27861 0.28659 0.29384 0.30679 0.31188 0.31735 0.31890 0.33475 0.33975 0.34739 0.35497 0.35908 0.36184 0.36809 0.38833 0.39182 0.40194 0.40467 0.41772 0.42359 0.45058 0.45740 0.46394 0.47535 0.48867 0.49395 0.50528 0.51843 0.52749 0.53796 0.55705 0.61205 0.62517 0.63754 0.64400 0.65887 0.67069 0.69659 0.71685 0.72128 0.74207 0.75340 0.77436 0.77808 0.79416 0.83099 0.83234 0.84880 0.87414 0.88391 0.88847 0.89025 0.89262 0.90566 0.92900 0.93907 0.94690 0.95240 0.96119 0.96840 0.98562 1.00047 1.01709 1.02151 1.05465 1.06685 1.08196 1.08829 1.10144 1.10444 1.10836 1.12666 1.13323 1.15249 1.17574 1.19011 1.21339 1.22288 1.23913 1.25380 1.28650 1.29375 1.34705 1.38633 1.43325 1.48653 1.74406 1.78293 1.85109 1.87717 1.93626 1.94922 1.96702 2.15469 2.20163 22.23207 22.30734 22.36295 22.48137 22.50851 22.54769 22.59696 22.63061 22.65233 22.68328 22.68517 22.78370 41.51519 41.55000 52.91059 52.92486 52.96181 52.96610 52.98045 53.03150 53.05363</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13096 0.86126 1.02832 0.89951 1.33419 1.20895 1.39929 0.43306 0.35433 0.48224 1.13097 0.86125 1.02938 0.89958 1.41121 1.41461 1.11490 0.48760 0.48382 0.28763 1.13098 0.86123 1.03207 0.89558 1.13173 1.40221 1.40293 0.29981 0.47053 0.47330 1.13097 0.86125 1.02913 0.89983 1.41713 1.37989 1.14387 0.49102 0.46717 0.31089 1.13097 0.86124 1.03077 0.89662 1.40143 1.21880 1.31767 0.48117 0.35670 0.42374 1.13098 0.86122 1.03213 0.89720 1.12801 1.40755 1.40109 0.29840 0.46796 0.47705 1.13092 0.86136 1.02477 0.90602 1.14210 1.41514 1.38720 0.32818 0.47837 0.49109 1.13226 0.85945 0.93966 0.92162 1.33239 1.12964 1.00933 0.46513 0.31986 0.30221 1.13226 0.85951 0.93991 0.90481 1.34840 1.13485 0.99051 0.53125 0.34774 0.23605 1.17429 0.81397 0.71488 0.63245 0.81732 0.90552 0.90402 0.01505 0.09850 0.11852 1.17434 0.81383 0.73801 0.56227 0.92386 0.86776 0.76705 0.08616 0.09381 0.00776 1.17436 0.81386 0.73247 0.66139 0.89833 0.94222 0.73854 0.07197 0.22353 0.05442 1.17414 0.81428 0.71746 0.73280 0.95315 0.94148 0.85250 0.22074 0.23075 0.12177 1.17464 0.81378 0.82007 0.23650 0.74587 0.85701 0.77108 0.07719 0.09492 0.10397 1.17463 0.81376 0.81855 0.21472 0.80925 0.84376 0.71948 0.08272 0.09610 0.08494 1.17429 0.81388 0.75548 0.34793 0.90587 0.93100 0.79750 -0.16059 -0.33148 0.19900 1.17433 0.81400 0.75338 0.54720 0.92166 0.95348 0.76722 0.06619 0.18576 0.21799 1.17430 0.81398 0.75094 0.52010 0.93105 0.94358 0.77765 0.09088 0.09653 0.25325 1.17431 0.81409 0.74997 0.53929 0.94042 0.92082 0.78744 0.12004 0.09625 0.24903 1.17431 0.81408 0.74862 0.54700 0.92031 0.94238 0.78744 0.08195 0.17040 0.24382 1.17442 0.81399 0.78230 0.26682 0.72480 0.96812 0.83880 0.01950 -0.08151 0.17458 0.51788 0.23757 0.52134 0.20973 0.51483 0.22557 0.51304 0.25361 0.51400 0.22206 0.47619 0.13313 0.49181 0.15470 0.51800 0.22604 0.52267 0.21868 0.51434 0.22508 0.51491 0.22494</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8338 0.1602 -0.4561</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8747</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.6737 -114.8884 -122.7008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7182 1.9833 1.9355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.5861 11.1993 3.3868 -0.7182 1.9833 1.9355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.1515 -2.0931 3.4226 22.3958 -26.8695 -2.5825 -1.7990 3.1264 -2.7156 11.3609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6921.3624 -1057.5064 -648.6940 -144.1499 58.0238 15.5286 13.4625 10.7971 13.1446 -1146.1555 -1196.0416 -300.8445 16.0781 -8.1222 19.3669</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="-1.858272"
                                 y3="-2.332236"
                                 z3="0.656826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.045479"
                                 y3="-1.691502"
                                 z3="-1.500984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.816492"
                                 y3="-1.504893"
                                 z3="-0.107097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.191645"
                                 y3="0.939011"
                                 z3="-1.703722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.361492"
                                 y3="2.458471"
                                 z3="-0.232779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.159716"
                                 y3="1.218475"
                                 z3="0.318115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="6.0430"
                                 y3="0.718285"
                                 z3="-0.368715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.166034"
                                 y3="0.185975"
                                 z3="1.698645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.256483"
                                 y3="-0.61641"
                                 z3="1.974598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.456723"
                                 y3="0.421298"
                                 z3="-0.105809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.956924"
                                 y3="0.091987"
                                 z3="0.273201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.541258"
                                 y3="-0.609581"
                                 z3="0.508087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.16321"
                                 y3="0.6281"
                                 z3="-1.611431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.427953"
                                 y3="-1.340825"
                                 z3="-0.18146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.926974"
                                 y3="1.165424"
                                 z3="-0.327907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.00155"
                                 y3="-0.254784"
                                 z3="0.272115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.804667"
                                 y3="-1.056164"
                                 z3="-0.575505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.576295"
                                 y3="0.875484"
                                 z3="0.910085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.162082"
                                 y3="-0.737729"
                                 z3="-0.802043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.930132"
                                 y3="1.208911"
                                 z3="0.701008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.691066"
                                 y3="0.392343"
                                 z3="-0.156128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.275584"
                                 y3="1.38279"
                                 z3="0.413918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.338279"
                                 y3="-1.61721"
                                 z3="0.095251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.864684"
                                 y3="1.008891"
                                 z3="-1.728177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.254876"
                                 y3="-0.305043"
                                 z3="-2.190091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.842508"
                                 y3="1.371039"
                                 z3="-2.055974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.311233"
                                 y3="-0.15584"
                                 z3="2.129467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.787176"
                                 y3="-1.31424"
                                 z3="2.429195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.371216"
                                 y3="-1.934838"
                                 z3="-1.067432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.966555"
                                 y3="1.484055"
                                 z3="1.586167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.79677"
                                 y3="-1.344239"
                                 z3="-1.453949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.393004"
                                 y3="2.073495"
                                 z3="1.185227">
                              <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 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 F 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.11602239999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.258701 0.000000 2.258916 2.261467 0.000000 4.248662 2.876525 2.985350 0.000000 4.898521 4.350918 4.223870 2.271913 0.000000 4.244870 4.030767 2.777650 2.259002 2.252706 0.000000 8.531559 8.515432 10.110417 9.333253 8.583834 10.238034 0.000000 2.742534 3.711749 2.973844 3.632498 2.988785 2.635657 8.482073 0.000000 3.025355 4.305174 4.659612 5.276264 4.602304 5.060984 6.384066 2.566819 0.000000 3.182437 2.989077 3.872759 3.209540 2.791834 3.811477 6.511814 2.496632 2.431788 0.000000 2.456371 2.517222 2.480453 2.479963 2.453557 2.474528 8.050036 1.443762 2.880233 1.581991 0.000000 2.957602 3.449366 4.491104 4.607038 4.288098 5.047479 5.727231 3.062641 1.493921 1.560624 2.605433 0.000000 4.096562 2.989262 4.489895 3.045751 3.175435 4.477025 6.330048 3.894019 3.818973 1.547842 2.656439 2.553524 0.000000 1.417800 1.417887 1.400174 2.845726 3.800224 3.130270 8.719635 2.436086 3.518460 2.645099 1.575289 3.134710 3.324236 0.000000 3.787539 3.211723 2.823224 1.419218 1.414493 1.392772 8.981204 2.375976 4.314030 2.589438 1.566715 3.984741 3.094276 2.559639 0.000000 4.400231 4.646125 5.962901 5.683164 5.162636 6.335125 4.206048 4.426964 2.464646 2.577406 3.973634 1.521189 3.002235 4.583199 5.164045 0.000000 4.988988 4.978361 6.652857 6.419451 6.257741 7.380730 3.698409 5.605580 3.631756 3.611118 4.971046 2.548848 3.566256 5.255151 6.152110 1.416216 0.000000 5.478959 5.810634 6.896998 6.332863 5.309777 6.770666 3.698389 4.856638 2.956427 3.230716 4.644304 2.551156 3.731505 5.580860 5.648244 1.419452 2.447528 0.000000 6.396516 6.319178 8.045442 7.596168 7.286753 8.621706 2.417768 6.866711 4.793554 4.812634 6.267919 3.852691 4.607466 6.646609 7.355372 2.460681 1.412549 2.836998 0.000000 6.785816 6.997791 8.247906 7.521654 6.482121 8.098910 2.418518 6.261383 4.295291 4.529436 6.007326 3.850792 4.737105 6.906892 6.934007 2.458817 2.833147 1.409880 2.470297 0.000000 7.139891 7.178585 8.716676 8.051771 7.349376 8.901895 1.406825 7.106517 5.022260 5.148116 6.668605 4.320409 5.073212 7.327001 7.659092 2.799225 2.415067 2.417124 1.405024 1.407297 0.000000 4.045408 4.031209 4.598717 3.631081 2.434403 3.888786 6.401452 2.580055 2.591450 1.107878 2.124353 2.155375 2.164307 3.522108 2.761778 2.808397 4.051592 2.938836 5.066364 4.219088 5.096425 0.000000 2.377281 2.869806 4.161211 4.714969 4.899749 5.321911 6.181718 3.477633 2.130783 2.197264 2.867224 1.107677 2.864555 2.793743 4.310915 2.157303 2.616822 3.447636 4.024934 4.610348 4.800859 3.078697 0.000000 4.926039 3.976529 5.555215 4.057004 3.840015 5.429165 5.361673 4.648177 4.089261 2.173352 3.578784 2.779376 1.102359 4.330699 4.044988 2.624977 3.058862 3.147672 3.844637 3.916365 4.182423 2.455317 3.240123 0.000000 3.845169 2.367149 4.296930 3.226272 3.988221 4.884668 6.635348 4.360721 4.207502 2.216426 3.020332 2.829617 1.101819 3.135236 3.573528 3.340126 3.540039 4.361223 4.650098 5.307052 5.393115 3.103235 2.701186 1.786953 0.000000 4.701628 3.336811 4.573148 2.414368 2.610338 4.082088 7.119209 4.153704 4.626364 2.203175 2.881485 3.523077 1.100464 3.658093 2.715417 4.018951 4.624390 4.553163 5.573613 5.514102 5.931922 2.534148 3.866737 1.775699 1.781165 0.000000 2.684143 4.009682 3.619183 4.407719 3.676666 3.644667 7.815993 1.016430 1.641293 2.461653 1.980923 2.503294 3.990844 2.826948 3.224135 3.799220 5.006804 4.202784 6.236146 5.601335 6.446087 2.526471 2.999087 4.579588 4.449351 4.479841 0.000000 3.343053 4.859276 5.259552 6.163535 5.588700 5.945002 6.291513 3.392020 0.987553 3.314457 3.762428 2.060989 4.582857 4.141652 5.248357 2.692609 3.628373 3.209912 4.707786 4.385327 4.983641 3.530548 2.395953 4.763054 4.841710 5.475704 2.415585 0.000000 4.584709 4.444589 6.276529 6.293591 6.511247 7.383508 4.583586 5.721509 3.932466 3.804383 4.963678 2.754507 3.645257 4.916281 6.182987 2.180280 1.096330 3.442461 2.170415 3.929472 3.409978 4.495175 2.363377 3.372204 3.288306 4.715300 5.190898 3.888537 0.000000 5.482432 5.975875 6.726410 6.142269 4.794794 6.261764 4.585343 4.333123 2.736271 3.140783 4.365251 2.752643 3.936139 5.515084 5.264203 2.179798 3.439181 1.095093 3.931947 2.171369 3.413266 2.532116 3.806830 3.524880 4.732415 4.600956 3.705176 3.151521 4.346742 0.000000 7.051319 6.851217 8.719410 8.312063 8.197108 9.482951 2.642882 7.794937 5.735754 5.703841 7.117456 4.743278 5.340068 7.335930 8.198939 3.461137 2.196162 3.930183 1.093465 3.451590 2.170537 6.054287 4.727862 4.590613 5.209700 6.287816 7.180589 5.581805 2.526167 5.025104 0.000000 7.666037 7.927483 9.048248 8.195119 6.912465 8.638980 2.640799 6.844509 4.996949 5.283596 6.714145 4.742717 5.538009 7.749250 7.529691 3.460305 3.926545 2.193482 3.450442 1.093721 2.171254 4.782019 5.590183 4.697909 6.217154 6.197533 6.196761 5.101587 5.022831 2.529001 4.336955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6246526 0.1541664 0.1460410</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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9487 LenP2D= 30868.</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= 232 RedAO= T EigKep= 6.77D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32.</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">-1311.39246427809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.42893974890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036475470811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.75983862021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330898871302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.77938629573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019547675523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78472152769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005335231961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78596046133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001238933644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78601785015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057388821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78602213875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004288595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581156722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000210571535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581196364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581194436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581204093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581204517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581204561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581204560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78581204568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1311.78581205</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">1.307916746699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.000502733441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.428016145688e+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=371777792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183334 IEndB=      183334 NGot=  4160749568 MDV=  3795296329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3795296329 LenY=  3795242064</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.11490349e+00 6.30239829e-02 -1.79457854e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">9 9 9 9 9 9 9 8 8 6 6 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">0.027862467 -0.042977927 0.013294294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385014 0.002865575 -0.051256422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042204341 -0.015897829 0.008427379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002479861 0.017904145 -0.048432242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015463147 0.035042190 0.029352095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042566205 -0.007285573 0.013790031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046829736 0.011696845 -0.007542537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029202669 0.022220635 0.011520323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145110 -0.028874062 0.021216844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668963 0.005345722 -0.014387550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024583040 -0.017760893 0.009915938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019349 0.008827522 -0.020148755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166518 0.002483417 -0.007410456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001346948 0.033276412 0.005394790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017810314 -0.022465050 0.007093393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042284673 -0.001532343 -0.003500753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013064494 -0.008166527 -0.003628703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018981775 0.015621938 0.003263509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013079677 -0.012962184 -0.001860126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007306132 0.016452586 0.001894824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041588245 -0.010201107 0.005923061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763675 0.005573993 0.005639465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001774450 -0.005632422 0.002564885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007626954 0.000392238 0.004420188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220600 -0.003475205 -0.003661803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005622407 0.001353321 -0.002369589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015708839 -0.013557769 0.009799257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158084 0.011302962 0.012590370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295272 -0.005156014 -0.000034286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007145995 0.003237850 -0.000349848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005672421 -0.003185701 -0.001185922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003737733 0.005533254 -0.000331655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051256422</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017686156</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84047869538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051217163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033476252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051187708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000294552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051247018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000593103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051249689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051250530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051250551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051250550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051250549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1311.84051251</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306089778448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.924204129547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.391473627589e+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=371777792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183334 IEndB=      183334 NGot=  4160749568 MDV=  3795296329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3795296329 LenY=  3795242064</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=  27028 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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-24.322880 -24.322595 -24.319685 -24.318040 -24.317382 -24.313925 -24.293346 -18.817362 -18.781687 -10.169626 -10.167724 -10.038873 -10.015869 -10.003032 -9.960409 -9.949893 -9.946972 -9.944756 -9.944350 -9.944001 -9.908904 -1.211278 -1.204531 -1.132652 -1.131244 -1.126816 -1.126323 -1.122391 -0.987983 -0.963312 -0.820854 -0.782721 -0.739507 -0.718280 -0.705368 -0.662714 -0.646701 -0.609943 -0.597826 -0.586694 -0.562169 -0.550196 -0.542578 -0.534202 -0.527932 -0.518596 -0.512769 -0.502764 -0.483594 -0.475959 -0.450528 -0.448239 -0.430726 -0.421202 -0.415269 -0.412718 -0.411047 -0.410593 -0.404578 -0.400300 -0.393825 -0.388150 -0.377222 -0.375566 -0.372070 -0.370539 -0.365445 -0.363013 -0.359945 -0.358703 -0.354801 -0.352939 -0.342718 -0.337754 -0.327545 -0.324604 -0.301379 -0.277427 -0.265782 -0.256735 -0.246922 -0.077809 -0.075044 -0.021250 -0.004437 0.007389 0.024056 0.028178 0.031921 0.033808 0.046942 0.054670 0.075539 0.083435 0.084690 0.096133 0.102367 0.121861 0.123949 0.129404 0.131380 0.138810 0.141033 0.149549 0.156909 0.166913 0.172525 0.182168 0.196748 0.205872 0.210653 0.223660 0.237075 0.246282 0.251427 0.256923 0.268512 0.274551 0.278847 0.298105 0.307377 0.313064 0.316079 0.318231 0.335295 0.338790 0.342388 0.350991 0.355100 0.369609 0.376163 0.377966 0.392101 0.397958 0.400771 0.417876 0.428325 0.450681 0.459791 0.464210 0.477917 0.484472 0.500412 0.513093 0.516644 0.549869 0.562512 0.589097 0.591378 0.609127 0.636677 0.652339 0.669353 0.687866 0.699526 0.729733 0.743037 0.755893 0.771856 0.786518 0.805607 0.807393 0.827885 0.829730 0.859555 0.868446 0.875228 0.882472 0.892430 0.895552 0.909453 0.926927 0.939868 0.955142 0.968773 0.970686 0.988773 0.996383 1.009166 1.014087 1.037245 1.046424 1.071732 1.079027 1.086654 1.104288 1.119621 1.133183 1.141609 1.151179 1.156442 1.170222 1.187386 1.197832 1.208205 1.254890 1.269608 1.299499 1.329596 1.385430 1.422453 1.451927 1.694920 1.779151 1.862109 1.868178 1.897038 1.915444 1.932653 2.125002 2.198594 22.217062 22.303598 22.361796 22.461601 22.509398 22.535523 22.577375 22.616367 22.640969 22.643497 22.665627 22.741676 41.465728 41.562647 52.916218 52.924652 52.942850 52.960960 52.972086 53.016958 53.061758</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6395.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 18:23:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H</array>
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                     </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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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F F F F F O O C C 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="32">-0.159092 -0.156057 -0.125418 -0.154923 -0.152017 -0.117402 -0.196609 -0.410124 -0.531750 -0.193589 0.024506 -0.243920 -0.739050 0.364867 0.364918 0.485406 -0.414858 -0.336476 -0.362174 -0.367203 0.320035 0.282949 0.266685 0.240357 0.237004 0.257977 0.396953 0.380598 0.247405 0.265465 0.262809 0.262728</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">2.04317596e+00 -5.76217341e-01 2.17690918e-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">5.1932 -1.4646 0.5533</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4241</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.6747 -117.7573 -117.0581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0963 4.0042 0.1390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.5113 9.4060 10.1053 -3.0963 4.0042 0.1390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.7485 -5.4202 18.7613 27.8278 -20.3495 -1.1434 20.5021 -10.5078 8.4972 15.9719</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7178.8520 -1073.5193 -753.3493 -169.7446 2.5056 -61.9286 16.8994 -34.4975 -21.6368 -1207.3626 -1188.2393 -283.6078 67.8478 -0.9278 -32.6473</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">-1311.8405125</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.363E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.592E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.5061922,6.9931647,7.5130275,-2.3020413,2.9770295,0.1033701</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11F7O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.043176 -0.5762173 0.2176909</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="-1.85827194"
                        y3="-2.33223628"
                        z3="0.65682569">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000075240 -0.000088836 0.000141742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021293 0.000063544 0.000155990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000067562 0.000008836 0.000030098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000042866 -0.000018015 -0.000046516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040589 -0.000037102 -0.000006283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015713 -0.000005607 -0.000025932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000039595 -0.000009148 0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000069761 0.000009315 -0.000072197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006464 -0.000093125 0.000175052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046735 -0.000002226 -0.000046496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024399 -0.000022472 0.000089909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008351 0.000036044 -0.000163528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015444 0.000005611 0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000117049 0.000065367 -0.000298190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032550 0.000058236 0.000081619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024386 -0.000018475 0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020046 -0.000002858 0.000009085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005815 0.000015651 0.000002566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000027 0.000006934 -0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008269 -0.000006651 -0.000012362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000063015 0.000014362 -0.000014296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000672 0.000011825 -0.000004448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008078 0.000007304 0.000033879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007719 -0.000011133 0.000002234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000893 -0.000010979 -0.000008892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014177 -0.000014528 -0.000010123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000044986 0.000003347 -0.000003788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021770 0.000034529 0.000005901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001947 -0.000000921 0.000003716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001661 0.000000172 -0.000008302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002150 -0.000007217 -0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002119 0.000008214 -0.000009183</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.04547873"
                        y3="-1.69150181"
                        z3="-1.50098393"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.81649201"
                        y3="-1.50489286"
                        z3="-0.10709702"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.19164475"
                        y3="0.93901096"
                        z3="-1.70372249"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.36149223"
                        y3="2.45847107"
                        z3="-0.23277904"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.15971639"
                        y3="1.218475"
                        z3="0.3181149"/>
                  <atom elementType="F"
                        id="a7"
                        x3="6.04299951"
                        y3="0.71828484"
                        z3="-0.3687155"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.16603392"
                        y3="0.18597547"
                        z3="1.69864467"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.25648295"
                        y3="-0.61640961"
                        z3="1.974598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.45672342"
                        y3="0.42129814"
                        z3="-0.10580929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9569237"
                        y3="0.09198663"
                        z3="0.27320138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54125803"
                        y3="-0.60958144"
                        z3="0.50808653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.16320966"
                        y3="0.62810037"
                        z3="-1.61143117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42795342"
                        y3="-1.34082466"
                        z3="-0.18146018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.92697381"
                        y3="1.16542397"
                        z3="-0.32790742"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00154978"
                        y3="-0.25478408"
                        z3="0.27211524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.80466675"
                        y3="-1.056164"
                        z3="-0.57550502"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.57629511"
                        y3="0.87548401"
                        z3="0.91008502"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.16208173"
                        y3="-0.7377288"
                        z3="-0.80204317"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.93013204"
                        y3="1.20891066"
                        z3="0.70100762"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.69106551"
                        y3="0.39234333"
                        z3="-0.15612829"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27558436"
                        y3="1.38278971"
                        z3="0.41391809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.33827874"
                        y3="-1.61720993"
                        z3="0.09525137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.864684"
                        y3="1.00889061"
                        z3="-1.72817702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.25487628"
                        y3="-0.30504284"
                        z3="-2.19009079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8425079"
                        y3="1.37103873"
                        z3="-2.05597404"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.31123307"
                        y3="-0.15584003"
                        z3="2.12946676"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7871762"
                        y3="-1.31423991"
                        z3="2.42919485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.37121564"
                        y3="-1.9348378"
                        z3="-1.06743154"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.96655523"
                        y3="1.48405485"
                        z3="1.58616697"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.79677046"
                        y3="-1.3442391"
                        z3="-1.45394856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.39300391"
                        y3="2.0734948"
                        z3="1.18522738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.11602239999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11F7O2)]</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="-1.85827"
                        y3="-2.33224"
                        z3="0.65683"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.04548"
                        y3="-1.6915"
                        z3="-1.50098"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.81649"
                        y3="-1.50489"
                        z3="-0.1071"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.19165"
                        y3="0.93901"
                        z3="-1.70372"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.36149"
                        y3="2.45847"
                        z3="-0.23278"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.15972"
                        y3="1.21848"
                        z3="0.31812"/>
                  <atom elementType="F"
                        id="a7"
                        x3="6.0430"
                        y3="0.71829"
                        z3="-0.36872"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.16603"
                        y3="0.18598"
                        z3="1.69865"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.25648"
                        y3="-0.61641"
                        z3="1.9746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.45672"
                        y3="0.4213"
                        z3="-0.10581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.95692"
                        y3="0.09199"
                        z3="0.2732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54126"
                        y3="-0.60958"
                        z3="0.50809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.16321"
                        y3="0.6281"
                        z3="-1.61143"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42795"
                        y3="-1.34083"
                        z3="-0.18146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.92697"
                        y3="1.16542"
                        z3="-0.32791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00155"
                        y3="-0.25478"
                        z3="0.27212"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.80467"
                        y3="-1.05616"
                        z3="-0.57551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5763"
                        y3="0.87548"
                        z3="0.91009"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.16208"
                        y3="-0.73773"
                        z3="-0.80204"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.93013"
                        y3="1.20891"
                        z3="0.70101"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.69107"
                        y3="0.39234"
                        z3="-0.15613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27558"
                        y3="1.38279"
                        z3="0.41392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.33828"
                        y3="-1.61721"
                        z3="0.09525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.86468"
                        y3="1.00889"
                        z3="-1.72818"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.25488"
                        y3="-0.30504"
                        z3="-2.19009"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.84251"
                        y3="1.37104"
                        z3="-2.05597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.31123"
                        y3="-0.15584"
                        z3="2.12947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.78718"
                        y3="-1.31424"
                        z3="2.42919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.37122"
                        y3="-1.93484"
                        z3="-1.06743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.96656"
                        y3="1.48406"
                        z3="1.58617"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.79677"
                        y3="-1.34424"
                        z3="-1.45395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3930"
                        y3="2.07349"
                        z3="1.18523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 F 7 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.11602239999985</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/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/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-5330.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=000036962-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 19 19 19 19 19 19 16 16 12 12 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="32">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000332 0.000081 0.030633 0.008964</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">-6.702945e-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">1914.8001913679</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.858272"
                                 y3="-2.332236"
                                 z3="0.656826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.045479"
                                 y3="-1.691502"
                                 z3="-1.500984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.816492"
                                 y3="-1.504893"
                                 z3="-0.107097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.191645"
                                 y3="0.939011"
                                 z3="-1.703722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.361492"
                                 y3="2.458471"
                                 z3="-0.232779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.159716"
                                 y3="1.218475"
                                 z3="0.318115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="6.0430"
                                 y3="0.718285"
                                 z3="-0.368715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.166034"
                                 y3="0.185975"
                                 z3="1.698645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.256483"
                                 y3="-0.61641"
                                 z3="1.974598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.456723"
                                 y3="0.421298"
                                 z3="-0.105809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.956924"
                                 y3="0.091987"
                                 z3="0.273201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.541258"
                                 y3="-0.609581"
                                 z3="0.508087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.16321"
                                 y3="0.6281"
                                 z3="-1.611431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.427953"
                                 y3="-1.340825"
                                 z3="-0.18146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.926974"
                                 y3="1.165424"
                                 z3="-0.327907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.00155"
                                 y3="-0.254784"
                                 z3="0.272115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.804667"
                                 y3="-1.056164"
                                 z3="-0.575505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.576295"
                                 y3="0.875484"
                                 z3="0.910085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.162082"
                                 y3="-0.737729"
                                 z3="-0.802043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.930132"
                                 y3="1.208911"
                                 z3="0.701008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.691066"
                                 y3="0.392343"
                                 z3="-0.156128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.275584"
                                 y3="1.38279"
                                 z3="0.413918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.338279"
                                 y3="-1.61721"
                                 z3="0.095251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.864684"
                                 y3="1.008891"
                                 z3="-1.728177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.254876"
                                 y3="-0.305043"
                                 z3="-2.190091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.842508"
                                 y3="1.371039"
                                 z3="-2.055974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.311233"
                                 y3="-0.15584"
                                 z3="2.129467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.787176"
                                 y3="-1.31424"
                                 z3="2.429195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.371216"
                                 y3="-1.934838"
                                 z3="-1.067432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.966555"
                                 y3="1.484055"
                                 z3="1.586167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.79677"
                                 y3="-1.344239"
                                 z3="-1.453949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.393004"
                                 y3="2.073495"
                                 z3="1.185227">
                              <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 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 F 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.11602239999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.258701 0.000000 2.258916 2.261467 0.000000 4.248662 2.876525 2.985350 0.000000 4.898520 4.350918 4.223870 2.271912 0.000000 4.244870 4.030767 2.777650 2.259001 2.252706 0.000000 8.531560 8.515433 10.110418 9.333254 8.583834 10.238034 0.000000 2.742534 3.711749 2.973844 3.632498 2.988786 2.635657 8.482073 0.000000 3.025355 4.305174 4.659612 5.276264 4.602304 5.060983 6.384067 2.566819 0.000000 3.182436 2.989077 3.872759 3.209541 2.791835 3.811477 6.511814 2.496633 2.431788 0.000000 2.456371 2.517222 2.480453 2.479962 2.453556 2.474527 8.050037 1.443763 2.880234 1.581992 0.000000 2.957602 3.449366 4.491105 4.607038 4.288098 5.047478 5.727231 3.062641 1.493920 1.560624 2.605433 0.000000 4.096561 2.989262 4.489894 3.045751 3.175434 4.477025 6.330049 3.894019 3.818973 1.547842 2.656438 2.553524 0.000000 1.417800 1.417887 1.400175 2.845726 3.800224 3.130271 8.719635 2.436086 3.518460 2.645099 1.575289 3.134710 3.324236 0.000000 3.787539 3.211724 2.823224 1.419218 1.414493 1.392771 8.981204 2.375976 4.314031 2.589438 1.566715 3.984741 3.094276 2.559639 0.000000 4.400231 4.646126 5.962901 5.683164 5.162636 6.335125 4.206049 4.426964 2.464646 2.577406 3.973634 1.521189 3.002235 4.583199 5.164046 0.000000 4.988988 4.978361 6.652857 6.419451 6.257741 7.380730 3.698409 5.605581 3.631756 3.611118 4.971046 2.548848 3.566256 5.255151 6.152111 1.416216 0.000000 5.478959 5.810634 6.896998 6.332863 5.309776 6.770666 3.698389 4.856638 2.956427 3.230716 4.644304 2.551156 3.731505 5.580860 5.648244 1.419452 2.447528 0.000000 6.396516 6.319178 8.045442 7.596169 7.286753 8.621706 2.417768 6.866711 4.793554 4.812634 6.267919 3.852691 4.607467 6.646609 7.355373 2.460681 1.412549 2.836998 0.000000 6.785816 6.997792 8.247906 7.521654 6.482121 8.098910 2.418519 6.261383 4.295291 4.529435 6.007326 3.850792 4.737105 6.906891 6.934007 2.458817 2.833147 1.409880 2.470298 0.000000 7.139892 7.178585 8.716677 8.051772 7.349376 8.901895 1.406825 7.106518 5.022261 5.148116 6.668606 4.320410 5.073212 7.327001 7.659092 2.799225 2.415067 2.417125 1.405024 1.407297 0.000000 4.045408 4.031209 4.598717 3.631081 2.434403 3.888786 6.401452 2.580056 2.591451 1.107878 2.124354 2.155375 2.164307 3.522108 2.761779 2.808397 4.051592 2.938836 5.066364 4.219088 5.096425 0.000000 2.377281 2.869806 4.161212 4.714969 4.899749 5.321911 6.181718 3.477633 2.130783 2.197264 2.867225 1.107678 2.864554 2.793742 4.310915 2.157303 2.616822 3.447636 4.024934 4.610348 4.800859 3.078697 0.000000 4.926039 3.976530 5.555215 4.057005 3.840014 5.429165 5.361674 4.648177 4.089261 2.173352 3.578785 2.779376 1.102360 4.330699 4.044988 2.624978 3.058862 3.147672 3.844638 3.916366 4.182424 2.455317 3.240123 0.000000 3.845169 2.367149 4.296931 3.226273 3.988222 4.884668 6.635349 4.360721 4.207502 2.216426 3.020332 2.829618 1.101819 3.135236 3.573529 3.340126 3.540039 4.361223 4.650098 5.307052 5.393116 3.103236 2.701186 1.786953 0.000000 4.701628 3.336811 4.573149 2.414368 2.610337 4.082088 7.119210 4.153705 4.626364 2.203175 2.881485 3.523077 1.100465 3.658093 2.715417 4.018951 4.624391 4.553163 5.573613 5.514103 5.931922 2.534148 3.866738 1.775699 1.781165 0.000000 2.684143 4.009682 3.619183 4.407719 3.676666 3.644666 7.815993 1.016430 1.641293 2.461653 1.980924 2.503293 3.990844 2.826948 3.224135 3.799221 5.006804 4.202784 6.236146 5.601334 6.446087 2.526472 2.999088 4.579588 4.449352 4.479841 0.000000 3.343053 4.859276 5.259552 6.163535 5.588700 5.945002 6.291514 3.392020 0.987553 3.314457 3.762429 2.060989 4.582857 4.141652 5.248357 2.692609 3.628374 3.209912 4.707787 4.385327 4.983641 3.530548 2.395954 4.763054 4.841710 5.475704 2.415584 0.000000 4.584709 4.444589 6.276530 6.293592 6.511247 7.383508 4.583586 5.721509 3.932467 3.804384 4.963679 2.754508 3.645257 4.916281 6.182988 2.180280 1.096330 3.442461 2.170415 3.929473 3.409978 4.495176 2.363377 3.372204 3.288306 4.715301 5.190899 3.888538 0.000000 5.482431 5.975875 6.726410 6.142269 4.794793 6.261764 4.585343 4.333123 2.736271 3.140782 4.365251 2.752642 3.936139 5.515084 5.264203 2.179798 3.439182 1.095093 3.931947 2.171369 3.413266 2.532116 3.806830 3.524880 4.732415 4.600956 3.705175 3.151521 4.346742 0.000000 7.051319 6.851217 8.719410 8.312063 8.197108 9.482951 2.642882 7.794937 5.735754 5.703840 7.117456 4.743278 5.340068 7.335930 8.198939 3.461136 2.196162 3.930183 1.093465 3.451590 2.170537 6.054287 4.727862 4.590612 5.209699 6.287816 7.180589 5.581805 2.526166 5.025104 0.000000 7.666037 7.927484 9.048248 8.195119 6.912464 8.638979 2.640798 6.844509 4.996949 5.283595 6.714146 4.742717 5.538009 7.749250 7.529691 3.460305 3.926545 2.193482 3.450442 1.093720 2.171255 4.782019 5.590183 4.697909 6.217154 6.197533 6.196761 5.101588 5.022831 2.529001 4.336955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11F7O2</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="-1.7441"
                                 y3="-2.330518"
                                 z3="0.521653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.949188"
                                 y3="-1.506619"
                                 z3="-1.571397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.688425"
                                 y3="-1.383889"
                                 z3="-0.131181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.015045"
                                 y3="1.164862"
                                 z3="-1.53216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.111327"
                                 y3="2.530659"
                                 z3="0.042477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.937799"
                                 y3="1.30357"
                                 z3="0.525113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="6.230226"
                                 y3="0.556322"
                                 z3="-0.407754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.953587"
                                 y3="0.100071"
                                 z3="1.774586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.446867"
                                 y3="-0.794918"
                                 z3="1.933874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.269954"
                                 y3="0.433725"
                                 z3="-0.038485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.772859"
                                 y3="0.119128"
                                 z3="0.342307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.70567"
                                 y3="-0.674286"
                                 z3="0.467495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.003209"
                                 y3="0.756543"
                                 z3="-1.527439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.296931"
                                 y3="-1.255953"
                                 z3="-0.219863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.718998"
                                 y3="1.267624"
                                 z3="-0.147972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.172034"
                                 y3="-0.345042"
                                 z3="0.232141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.934263"
                                 y3="-1.096644"
                                 z3="-0.695094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.79344"
                                 y3="0.710277"
                                 z3="0.949777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.296836"
                                 y3="-0.801317"
                                 z3="-0.921973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.153221"
                                 y3="1.019187"
                                 z3="0.74161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.872646"
                                 y3="0.254517"
                                 z3="-0.195509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.049326"
                                 y3="1.342618"
                                 z3="0.555342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.463653"
                                 y3="-1.637399"
                                 z3="-0.023211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.040395"
                                 y3="1.114713"
                                 z3="-1.63307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.128153"
                                 y3="-0.121881"
                                 z3="-2.179452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.66004"
                                 y3="1.554048"
                                 z3="-1.895011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.102514"
                                 y3="-0.302015"
                                 z3="2.158163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.963213"
                                 y3="-1.543869"
                                 z3="2.318217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.4646"
                                 y3="-1.91779"
                                 z3="-1.249239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.215325"
                                 y3="1.278338"
                                 z3="1.686198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.900377"
                                 y3="-1.370093"
                                 z3="-1.634642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.651703"
                                 y3="1.826058"
                                 z3="1.28631">
                              <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 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 F 7 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.11602239999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6246526 0.1541664 0.1460410</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= 11026 NPrTT= 57765 LenC2= 9487 LenP2D= 30868.</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= 232 RedAO= T EigKep= 6.77D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32.</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">-1311.44641436564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.39991770924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046496656400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.80486114093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404943431687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83430501982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029443878886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83934795573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005042935915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84046606880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001118113071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84050648687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040418068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84051000902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003522145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052102967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011020658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052127279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052144013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052170666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052171375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052171431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052171436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.84052171439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1311.84052171</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">1.306089775937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.924203969630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.391473480611e+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=371778172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183714 IEndB=      183714 NGot=  4160749568 MDV=  3795295949</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3795295949 LenY=  3795241684</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=  27028 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 4160749012 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=371604152.</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= 27028 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 2.50D+02 8.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 8.01D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 4.17D-01 6.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 3.23D-04 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 7.30D-08 2.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 9.74D-12 2.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 2.58D-15 5.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 484 with 99 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 136.50 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">179.775 5.463 113.358 -10.598 12.776 116.358</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">292.589 18.489 208.973 -30.100 44.957 221.838</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">PT1879.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 18:28:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-24.32289 -24.32259 -24.31968 -24.31804 -24.31738 -24.31393 -24.29335 -18.81736 -18.78168 -10.16962 -10.16772 -10.03886 -10.01587 -10.00304 -9.96040 -9.94991 -9.94698 -9.94476 -9.94435 -9.94401 -9.90890 -1.21128 -1.20453 -1.13265 -1.13124 -1.12681 -1.12632 -1.12239 -0.98798 -0.96331 -0.82086 -0.78272 -0.73951 -0.71828 -0.70537 -0.66271 -0.64670 -0.60994 -0.59783 -0.58670 -0.56217 -0.55019 -0.54257 -0.53420 -0.52793 -0.51860 -0.51277 -0.50277 -0.48360 -0.47596 -0.45053 -0.44824 -0.43073 -0.42120 -0.41527 -0.41272 -0.41105 -0.41060 -0.40457 -0.40030 -0.39382 -0.38815 -0.37722 -0.37556 -0.37207 -0.37054 -0.36544 -0.36302 -0.35995 -0.35871 -0.35480 -0.35294 -0.34272 -0.33776 -0.32755 -0.32461 -0.30138 -0.27743 -0.26579 -0.25673 -0.24693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.07782 -0.07505 -0.02123 -0.00443 0.00739 0.02406 0.02817 0.03192 0.03381 0.04694 0.05467 0.07554 0.08343 0.08468 0.09613 0.10237 0.12186 0.12396 0.12940 0.13138 0.13881 0.14102 0.14955 0.15691 0.16691 0.17252 0.18216 0.19674 0.20587 0.21065 0.22365 0.23706 0.24628 0.25142 0.25691 0.26850 0.27455 0.27884 0.29810 0.30738 0.31306 0.31607 0.31822 0.33528 0.33881 0.34238 0.35100 0.35510 0.36961 0.37615 0.37794 0.39209 0.39796 0.40078 0.41787 0.42833 0.45069 0.45980 0.46422 0.47792 0.48447 0.50044 0.51309 0.51667 0.54984 0.56252 0.58910 0.59139 0.60914 0.63672 0.65235 0.66937 0.68788 0.69953 0.72972 0.74302 0.75589 0.77186 0.78653 0.80561 0.80740 0.82788 0.82973 0.85955 0.86845 0.87523 0.88247 0.89242 0.89556 0.90944 0.92693 0.93987 0.95515 0.96878 0.97067 0.98878 0.99638 1.00916 1.01411 1.03723 1.04642 1.07174 1.07901 1.08664 1.10428 1.11960 1.13318 1.14161 1.15116 1.15643 1.17024 1.18737 1.19783 1.20820 1.25488 1.26959 1.29949 1.32960 1.38542 1.42246 1.45193 1.69492 1.77918 1.86212 1.86817 1.89705 1.91544 1.93266 2.12503 2.19860 22.21707 22.30360 22.36180 22.46160 22.50940 22.53552 22.57737 22.61637 22.64097 22.64349 22.66562 22.74167 41.46573 41.56265 52.91622 52.92465 52.94285 52.96096 52.97208 53.01696 53.06176</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F F F F F O O C C 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="32">-0.159106 -0.156070 -0.125436 -0.154941 -0.152023 -0.117415 -0.196611 -0.410163 -0.531791 -0.193808 0.025020 -0.243772 -0.739115 0.364690 0.364898 0.484996 -0.414876 -0.336258 -0.362157 -0.367176 0.320073 0.282966 0.266700 0.240382 0.237002 0.258009 0.396947 0.380601 0.247412 0.265465 0.262816 0.262737</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F F F F F F F O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.159106 -0.156070 -0.125436 -0.154941 -0.152023 -0.117415 -0.196611 -0.013216 -0.151189 0.089159 0.025020 0.022928 -0.003722 0.364690 0.364898 0.484996 -0.167464 -0.070793 -0.099341 -0.104439 0.320073</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">2.02763064e+00 -6.53531793e-01 1.27687475e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                        <array dataType="xsd:double" id="a1.57" size="3">0.000045832 0.000011273 -0.000042475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000176391 -0.000034026 -0.000191545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000013709 0.000032307 0.000014168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000040385 0.000030153 -0.000030312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000053224 -0.000037985 -0.000031252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000006074 0.000002295 0.000008977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000003801 0.000017531 -0.000003422</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.045479"
                        y3="-1.691502"
                        z3="-1.500984"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.816492"
                        y3="-1.504893"
                        z3="-0.107097"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.191645"
                        y3="0.939011"
                        z3="-1.703722"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.361492"
                        y3="2.458471"
                        z3="-0.232779"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.159716"
                        y3="1.218475"
                        z3="0.318115"/>
                  <atom elementType="F"
                        id="a7"
                        x3="6.0430"
                        y3="0.718285"
                        z3="-0.368715"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.166034"
                        y3="0.185975"
                        z3="1.698645"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.256483"
                        y3="-0.61641"
                        z3="1.974598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.456723"
                        y3="0.421298"
                        z3="-0.105809"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.956924"
                        y3="0.091987"
                        z3="0.273201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.541258"
                        y3="-0.609581"
                        z3="0.508087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.16321"
                        y3="0.6281"
                        z3="-1.611431"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.427953"
                        y3="-1.340825"
                        z3="-0.18146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.926974"
                        y3="1.165424"
                        z3="-0.327907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00155"
                        y3="-0.254784"
                        z3="0.272115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.804667"
                        y3="-1.056164"
                        z3="-0.575505"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.576295"
                        y3="0.875484"
                        z3="0.910085"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.162082"
                        y3="-0.737729"
                        z3="-0.802043"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.930132"
                        y3="1.208911"
                        z3="0.701008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.691066"
                        y3="0.392343"
                        z3="-0.156128"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.275584"
                        y3="1.38279"
                        z3="0.413918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.338279"
                        y3="-1.61721"
                        z3="0.095251"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.864684"
                        y3="1.008891"
                        z3="-1.728177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.254876"
                        y3="-0.305043"
                        z3="-2.190091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.842508"
                        y3="1.371039"
                        z3="-2.055974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.311233"
                        y3="-0.15584"
                        z3="2.129467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.787176"
                        y3="-1.31424"
                        z3="2.429195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.371216"
                        y3="-1.934838"
                        z3="-1.067432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.966555"
                        y3="1.484055"
                        z3="1.586167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.79677"
                        y3="-1.344239"
                        z3="-1.453949"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.393004"
                        y3="2.073495"
                        z3="1.185227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.11602239999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32FFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s7s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
