<?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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-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="-2.5761"
                        y3="-1.1805"
                        z3="-1.6147"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.8901"
                        y3="-0.6465"
                        z3="1.3905"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.7675"
                        y3="0.9401"
                        z3="0.5265"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.5173"
                        y3="-1.0826"
                        z3="0.8943"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.0035"
                        y3="1.1306"
                        z3="-0.3914"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.6352"
                        y3="-0.5338"
                        z3="-1.6637"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.8563"
                        y3="0.5547"
                        z3="-2.8925"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.5653"
                        y3="2.2003"
                        z3="-1.6489"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-2.9389"
                        y3="1.1802"
                        z3="-2.9964"/>
                  <atom elementType="F"
                        id="a10"
                        x3="2.5119"
                        y3="-2.7998"
                        z3="0.8820"/>
                  <atom elementType="F"
                        id="a11"
                        x3="0.3995"
                        y3="-3.2164"
                        z3="0.5484"/>
                  <atom elementType="F"
                        id="a12"
                        x3="1.7358"
                        y3="-2.9419"
                        z3="-1.1517"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.9488"
                        y3="-0.3597"
                        z3="-1.6506"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.2983"
                        y3="-1.5049"
                        z3="0.0971"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-5.9555"
                        y3="1.5941"
                        z3="-0.0697"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-6.7735"
                        y3="-0.3816"
                        z3="0.3416"/>
                  <atom elementType="F"
                        id="a17"
                        x3="4.6599"
                        y3="0.4679"
                        z3="-1.2987"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-4.2502"
                        y3="1.3363"
                        z3="2.0979"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-6.3625"
                        y3="1.1097"
                        z3="2.5953"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-5.0726"
                        y3="-0.6442"
                        z3="2.4951"/>
                  <atom elementType="F"
                        id="a21"
                        x3="5.8437"
                        y3="-0.6848"
                        z3="1.8073"/>
                  <atom elementType="F"
                        id="a22"
                        x3="6.9937"
                        y3="0.1557"
                        z3="0.1556"/>
                  <atom elementType="F"
                        id="a23"
                        x3="5.8570"
                        y3="-1.6864"
                        z3="-0.1284"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.0312"
                        y3="-0.7583"
                        z3="-0.7304"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-3.3651"
                        y3="0.5259"
                        z3="-0.3084"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.4715"
                        y3="-0.4014"
                        z3="0.4309"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.3470"
                        y3="2.5766"
                        z3="0.0110"/>
                  <atom elementType="O"
                        id="a28"
                        x3="4.1384"
                        y3="1.8866"
                        z3="1.8510"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.2535"
                        y3="0.0159"
                        z3="-1.0496"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.1597"
                        y3="-1.0191"
                        z3="0.1085"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.1111"
                        y3="-0.2258"
                        z3="-0.0755"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.3281"
                        y3="-0.1846"
                        z3="-0.3904"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.8992"
                        y3="0.9929"
                        z3="-2.1549"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.4543"
                        y3="-2.5048"
                        z3="0.0950"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.5500"
                        y3="-0.2545"
                        z3="-0.3589"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.6542"
                        y3="0.3795"
                        z3="0.4583"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.6303"
                        y3="0.3317"
                        z3="0.0558"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.3344"
                        y3="0.5512"
                        z3="1.9227"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.8423"
                        y3="-0.4763"
                        z3="0.4715"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.6544"
                        y3="1.6722"
                        z3="0.7617"/>
                  <atom elementType="C"
                        id="a41"
                        x3="5.4628"
                        y3="3.8859"
                        z3="0.5766"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.0340"
                        y3="4.5071"
                        z3="-0.1183"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.9991"
                        y3="3.8406"
                        z3="1.5293"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4716"
                        y3="4.3295"
                        z3="0.7108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
               </bondArray>
               <formula concise="C 13 H 3 F 23 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">673.0993736000003</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/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/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-23784.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=000142346.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000142346</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 35 36 37 37 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">29 30 31 31 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 39 30 31 29 35 32 37 40 41 40 31 33 32 34 36 38 39 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3619 1.362 1.3564 1.3563 1.3547 1.3556 1.3504 1.3511 1.3506 1.3509 1.3508 1.3508 1.3559 1.3545 1.3582 1.3586 1.3617 1.35 1.3496 1.351 1.352 1.3509 1.3507 1.4301 1.4203 1.4301 1.4197 1.4244 1.4216 1.3643 1.4309 1.2243 1.5206 1.5172 1.52 1.5147 1.513 1.5087 1.5148 1.5152 1.0932 1.0942 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">30 29 32 40 1 1 1 25 25 31 2 2 2 24 24 32 3 3 3 4 4 24 5 5 5 6 6 26 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 25 15 15 15 16 16 35 17 17 17 26 26 39 18 18 18 19 19 20 21 21 21 22 22 23 27 27 28 27 27 27 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">24 25 26 27 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">31 35 37 41 25 31 33 31 33 33 24 32 34 32 34 34 4 24 29 24 29 29 6 26 30 26 30 30 8 9 29 9 29 29 11 12 30 12 30 30 14 25 36 25 36 36 16 35 38 35 38 38 26 39 40 39 40 40 19 20 36 20 36 36 22 23 37 23 37 37 28 37 37 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">115.628 115.739 115.0686 115.4776 110.1342 107.7054 108.5865 107.9765 109.2362 113.1789 110.246 108.1138 108.3742 108.2947 109.0939 112.7103 107.5485 108.8551 109.7546 109.4946 109.478 111.6187 107.6795 109.91 110.4303 108.6956 109.9389 110.1345 107.6792 107.4083 111.6728 107.4372 111.1224 111.312 107.5033 107.6906 111.1783 107.5819 111.2145 111.4791 107.6815 108.784 109.4146 109.8993 109.9142 111.0734 106.5481 109.0661 108.8185 108.6711 108.7699 114.6617 109.3764 107.9957 111.9993 107.7412 110.2593 109.3495 107.846 107.6956 111.2463 107.6165 111.6765 110.5866 107.5965 107.4964 110.7464 107.8182 111.6064 111.3891 125.9789 109.768 124.2467 108.1179 110.2385 110.2501 108.7166 108.7183 110.7313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">31 31 31 30 30 30 35 35 35 29 29 29 37 37 37 32 32 32 41 41 40 40 40 1 1 1 25 25 25 33 33 33 1 1 1 25 25 25 31 31 31 2 2 2 24 24 24 34 34 34 2 2 2 24 24 24 32 32 32 13 13 13 14 14 14 25 25 25 15 15 15 16 16 16 35 35 35 17 17 17 26 26 26 40 40 40 17 17 26 26 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">30 30 30 31 31 31 29 29 29 35 35 35 32 32 32 37 37 37 40 40 41 41 41 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">2 32 34 3 4 29 1 31 33 13 14 36 5 6 30 17 39 40 28 37 42 43 44 3 4 24 3 4 24 3 4 24 7 8 9 7 8 9 7 8 9 5 6 26 5 6 26 5 6 26 10 11 12 10 11 12 10 11 12 15 16 38 15 16 38 15 16 38 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 27 28 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-1.8972 -119.9942 116.9986 58.7006 -58.6143 -179.9992 -2.6444 -119.9993 116.5311 -59.516 58.1489 179.9982 -58.1177 59.499 179.9974 -33.5773 -150.7302 90.0014 0.0009 -179.1007 -179.9653 61.3181 -61.24 -179.1793 -61.3503 60.0442 -60.2674 57.5616 178.9561 60.7776 178.6065 -59.9989 -59.5448 -179.7996 60.4953 -179.6756 60.0695 -59.6356 59.994 -60.2608 -179.966 -61.8013 179.5217 59.7745 57.6464 -61.0306 179.2222 178.434 59.757 -59.9902 -59.6202 60.1408 -179.7964 -179.6765 -59.9154 60.1474 59.9939 179.755 -60.1823 -57.8183 57.9596 179.8896 -175.8656 -60.0877 61.8423 62.2938 178.0716 -59.9983 -62.4285 58.1267 177.9407 -178.126 -57.5708 62.2432 59.9977 -179.4471 -59.6331 -177.8987 62.2515 -58.3187 -59.8525 -179.7024 59.7274 59.9936 -59.8563 179.5735 -30.5519 150.3275 -152.5942 28.2853 89.1198 -90.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 31878 NPrTT= 172861 LenC2= 21152 LenP2D= 62394.</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= 416 RedAO= T EigKep= 1.61D-03 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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 16 out of a maximum of 224</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="126">0.00115 0.00260 0.00494 0.00525 0.00555 0.00578 0.00582 0.00622 0.00913 0.01111 0.01286 0.01311 0.01431 0.01647 0.01783 0.02170 0.04243 0.05159 0.05369 0.05453 0.06459 0.07073 0.07174 0.07298 0.08021 0.08077 0.08342 0.08410 0.08588 0.08619 0.08671 0.08895 0.08932 0.08965 0.08979 0.08994 0.09015 0.09250 0.09489 0.10359 0.10508 0.10836 0.10909 0.11870 0.13920 0.15821 0.15959 0.16035 0.16546 0.17029 0.17581 0.18252 0.19143 0.19530 0.19697 0.20627 0.21020 0.21114 0.21159 0.21305 0.22015 0.23236 0.24416 0.24793 0.24915 0.24967 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25004 0.25010 0.25056 0.25089 0.25171 0.25226 0.25310 0.25860 0.27003 0.27264 0.30215 0.30606 0.30649 0.30721 0.30970 0.31147 0.31239 0.31459 0.32412 0.34332 0.34348 0.34452 0.37403 0.40572 0.41073 0.41481 0.42573 0.42740 0.46984 0.49672 0.51963 0.52276 0.52572 0.52601 0.53323 0.53417 0.53584 0.53759 0.53849 0.54001 0.54106 0.54496 0.54684 0.54779 0.54832 0.54870 0.54879 0.54911 0.54926 0.54980 0.55115 0.55247 0.55562 0.93616</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22015673D-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">0.00180105 0.00000203 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.68096 2.67686 2.67050 2.67303 2.68996 2.67226 2.63410 2.64671 2.64428 2.63392 2.64619 2.64434 2.66955 2.67211 2.66500 2.66443 2.69302 2.63850 2.64284 2.64747 2.64559 2.65230 2.63741 2.73590 2.65588 2.72760 2.66285 2.64536 2.73796 2.58270 2.82025 2.34821 2.97846 2.98261 2.97463 2.98060 2.96999 2.97236 2.96345 2.96079 2.07318 2.08245 2.08233 2.14741 2.14875 2.10945 2.02069 1.96392 1.88480 1.87393 1.85094 1.88381 2.00891 1.96178 1.88763 1.87567 1.85493 1.87558 2.01056 1.85600 1.96150 1.92483 1.97020 1.88799 1.86276 1.84536 1.97081 1.88956 1.94844 1.91874 1.88989 1.89898 1.88780 1.94397 1.89117 1.93186 1.90878 1.88753 1.90006 1.94458 1.89115 1.90521 1.93398 1.85774 1.96797 1.89513 1.95741 1.92031 1.86492 1.89013 1.89523 1.88415 1.87199 1.88684 2.03152 1.92833 1.87442 1.94447 1.81279 1.94132 1.95736 1.88822 1.89600 1.94410 1.89159 1.90813 1.93449 1.88736 1.89576 1.93643 1.89043 1.91183 1.94065 2.22357 1.91325 2.14575 1.82113 1.91380 1.90995 1.94917 1.94742 1.91975 -0.05485 -2.11658 2.00528 1.08932 -1.00984 -3.08171 -0.08980 -2.14679 1.97470 -0.98027 1.11660 -3.06103 -0.64946 1.42702 -2.74159 -0.89028 -2.89558 1.27874 -0.00788 -3.11207 3.10619 1.01618 -1.09095 -2.94070 -0.91760 1.20713 -0.83176 1.19134 -2.96711 1.24955 -3.01054 -0.88581 -0.79526 -2.91039 1.29044 -2.91655 1.25151 -0.83085 1.30366 -0.81147 -2.89383 -0.92733 -2.93533 1.21501 1.18281 -0.82519 -2.95804 -3.02562 1.24956 -0.88329 -0.84360 1.23982 -2.96199 -2.95870 -0.87527 1.20610 1.26124 -2.93852 -0.85714 -0.90543 1.13358 -3.03484 -2.93221 -0.89319 1.22157 1.22190 -3.02227 -0.90751 -0.85322 1.23265 -2.96646 -2.89432 -0.80845 1.27562 1.28200 -2.91532 -0.83124 -3.09792 1.10287 -0.98599 -1.05465 -3.13705 1.05727 1.04339 -1.03901 -3.12787 -0.50721 2.66979 -2.66707 0.50992 1.59451 -1.51168</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="214">0.00005 0.00002 0.00001 0.00001 0.00004 0.00006 0.00001 -0.00004 0.00002 0.00007 -0.00006 -0.00001 -0.00009 0.00001 0.00003 -0.00010 -0.00017 0.00006 -0.00003 -0.00007 0.00000 0.00002 -0.00003 -0.00002 0.00007 -0.00006 0.00009 0.00015 0.00007 0.00003 -0.00011 0.00002 0.00008 0.00003 0.00002 0.00010 0.00003 0.00007 0.00013 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00011 0.00002 0.00001 0.00002 -0.00002 -0.00006 -0.00001 0.00006 0.00004 -0.00004 0.00006 -0.00012 0.00008 -0.00002 -0.00004 -0.00018 0.00008 0.00008 0.00001 0.00005 0.00006 -0.00005 -0.00005 0.00003 0.00004 -0.00003 0.00005 -0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00003 0.00007 0.00003 -0.00006 -0.00005 0.00002 -0.00001 0.00007 -0.00003 -0.00014 -0.00004 0.00005 0.00008 0.00010 -0.00002 0.00011 -0.00002 0.00005 -0.00023 0.00004 0.00005 -0.00005 0.00002 -0.00011 0.00005 0.00000 0.00001 0.00007 0.00005 -0.00015 0.00002 -0.00001 0.00006 -0.00004 0.00006 0.00009 0.00001 -0.00006 -0.00007 -0.00001 -0.00025 -0.00014 -0.00010 -0.00006 0.00006 -0.00003 -0.00061 -0.00061 -0.00064 0.00036 0.00043 0.00042 0.00016 0.00022 0.00027 -0.00050 -0.00052 -0.00026 0.00013 0.00000 -0.00054 -0.00054 -0.00059 0.00041 0.00042 0.00055 0.00041 0.00041 0.00054 0.00039 0.00039 0.00052 0.00010 0.00002 0.00001 0.00010 0.00002 0.00001 0.00015 0.00007 0.00006 -0.00025 -0.00032 -0.00036 -0.00030 -0.00037 -0.00041 -0.00029 -0.00036 -0.00040 -0.00029 -0.00029 -0.00027 -0.00042 -0.00042 -0.00040 -0.00032 -0.00032 -0.00030 0.00035 0.00040 0.00050 0.00029 0.00034 0.00044 0.00034 0.00039 0.00049 0.00017 0.00012 0.00011 0.00013 0.00008 0.00007 0.00008 0.00003 0.00002 0.00020 0.00026 0.00028 0.00030 0.00036 0.00038 0.00022 0.00028 0.00030 0.00192 0.00180 0.00168 0.00155 0.00181 0.00169</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">0.00005 0.00004 0.00002 0.00000 0.00016 0.00008 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00000 0.00002 -0.00010 -0.00017 0.00002 -0.00004 -0.00001 -0.00005 0.00006 -0.00002 -0.00005 0.00005 -0.00010 0.00008 0.00005 0.00016 0.00001 -0.00002 0.00002 0.00011 0.00009 -0.00002 0.00010 0.00009 0.00012 0.00009 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00007 0.00000 -0.00011 0.00004 -0.00003 -0.00019 0.00017 0.00011 0.00001 -0.00004 0.00004 -0.00025 0.00027 -0.00003 -0.00010 -0.00019 0.00009 0.00008 0.00001 0.00012 0.00003 -0.00002 -0.00017 0.00007 0.00004 0.00006 0.00007 -0.00009 0.00006 -0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00006 -0.00001 0.00008 0.00003 -0.00015 0.00007 0.00000 0.00002 0.00001 -0.00009 -0.00001 0.00013 -0.00005 0.00006 0.00000 0.00014 -0.00005 0.00006 -0.00023 0.00001 0.00003 -0.00008 0.00000 0.00000 0.00004 0.00001 0.00002 0.00011 0.00004 -0.00019 0.00001 0.00000 0.00007 -0.00007 0.00002 0.00006 -0.00003 -0.00002 -0.00006 0.00002 -0.00073 -0.00054 -0.00051 0.00063 0.00085 0.00071 -0.00151 -0.00138 -0.00150 0.00115 0.00108 0.00107 -0.00014 -0.00008 0.00005 -0.00046 -0.00047 -0.00019 0.00011 -0.00015 -0.00077 -0.00079 -0.00084 0.00114 0.00107 0.00124 0.00092 0.00086 0.00103 0.00107 0.00100 0.00118 0.00134 0.00120 0.00127 0.00139 0.00124 0.00131 0.00145 0.00130 0.00137 0.00051 0.00056 0.00041 0.00037 0.00041 0.00027 0.00051 0.00056 0.00042 0.00053 0.00056 0.00056 0.00034 0.00038 0.00038 0.00048 0.00052 0.00052 0.00153 0.00156 0.00169 0.00149 0.00152 0.00164 0.00164 0.00166 0.00179 0.00195 0.00192 0.00194 0.00191 0.00188 0.00190 0.00186 0.00182 0.00184 0.00056 0.00060 0.00066 0.00060 0.00064 0.00070 0.00053 0.00057 0.00063 0.00263 0.00238 0.00240 0.00215 0.00257 0.00232</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.68101 2.67690 2.67052 2.67303 2.69012 2.67235 2.63409 2.64669 2.64429 2.63396 2.64614 2.64434 2.66947 2.67210 2.66502 2.66433 2.69286 2.63852 2.64280 2.64745 2.64553 2.65237 2.63739 2.73585 2.65593 2.72750 2.66292 2.64541 2.73812 2.58270 2.82023 2.34823 2.97856 2.98269 2.97461 2.98070 2.97008 2.97249 2.96354 2.96080 2.07319 2.08245 2.08233 2.14743 2.14871 2.10952 2.02069 1.96381 1.88484 1.87391 1.85075 1.88398 2.00901 1.96179 1.88759 1.87570 1.85468 1.87585 2.01053 1.85589 1.96130 1.92493 1.97028 1.88800 1.86288 1.84539 1.97079 1.88939 1.94851 1.91878 1.88995 1.89905 1.88771 1.94403 1.89111 1.93188 1.90878 1.88752 1.90007 1.94457 1.89114 1.90529 1.93392 1.85773 1.96805 1.89516 1.95726 1.92038 1.86492 1.89015 1.89524 1.88405 1.87197 1.88697 2.03147 1.92839 1.87442 1.94461 1.81274 1.94138 1.95713 1.88823 1.89603 1.94403 1.89159 1.90813 1.93453 1.88737 1.89578 1.93654 1.89047 1.91165 1.94066 2.22357 1.91332 2.14568 1.82115 1.91386 1.90992 1.94915 1.94737 1.91978 -0.05558 -2.11711 2.00477 1.08996 -1.00899 -3.08100 -0.09132 -2.14818 1.97320 -0.97912 1.11768 -3.05996 -0.64960 1.42694 -2.74154 -0.89075 -2.89604 1.27855 -0.00777 -3.11223 3.10541 1.01539 -1.09179 -2.93956 -0.91653 1.20837 -0.83083 1.19220 -2.96608 1.25062 -3.00953 -0.88463 -0.79391 -2.90919 1.29171 -2.91515 1.25275 -0.82953 1.30511 -0.81017 -2.89246 -0.92682 -2.93477 1.21543 1.18317 -0.82478 -2.95777 -3.02511 1.25012 -0.88287 -0.84308 1.24039 -2.96142 -2.95836 -0.87490 1.20648 1.26173 -2.93800 -0.85662 -0.90390 1.13514 -3.03315 -2.93072 -0.89168 1.22322 1.22354 -3.02061 -0.90571 -0.85127 1.23457 -2.96452 -2.89242 -0.80658 1.27752 1.28385 -2.91349 -0.82940 -3.09736 1.10346 -0.98533 -1.05405 -3.13641 1.05797 1.04392 -1.03845 -3.12724 -0.50458 2.67217 -2.66467 0.51207 1.59708 -1.50936</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">0.000095 0.000017 0.007491 0.001802</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">-2.518384e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 35 36 37 37 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">29 30 31 31 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 39 30 31 29 35 32 37 40 41 40 31 33 32 34 36 38 39 40 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4187 1.4165 1.4132 1.4145 1.4235 1.4141 1.3939 1.4006 1.3993 1.3938 1.4003 1.3993 1.4127 1.414 1.4103 1.41 1.4251 1.3962 1.3985 1.401 1.4 1.4035 1.3957 1.4478 1.4054 1.4434 1.4091 1.3999 1.4489 1.3667 1.4924 1.2426 1.5761 1.5783 1.5741 1.5773 1.5717 1.5729 1.5682 1.5668 1.0971 1.102 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">30 29 32 40 1 1 1 25 25 31 2 2 2 24 24 32 3 3 3 4 4 24 5 5 5 6 6 26 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 25 15 15 15 16 16 35 17 17 17 26 26 39 18 18 18 19 19 20 21 21 21 22 22 23 27 27 28 27 27 27 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">24 25 26 27 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">31 35 37 41 25 31 33 31 33 33 24 32 34 32 34 34 4 24 29 24 29 29 6 26 30 26 30 30 8 9 29 9 29 29 11 12 30 12 30 30 14 25 36 25 36 36 16 35 38 35 38 38 26 39 40 39 40 40 19 20 36 20 36 36 22 23 37 23 37 37 28 37 37 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">123.0375 123.1141 120.8627 115.7769 112.5245 107.9913 107.3686 106.0513 107.9342 115.1018 112.4017 108.1534 107.4678 106.2797 107.4629 115.1966 106.3408 112.3855 110.2849 112.884 108.1738 106.7283 105.7313 112.9193 108.2638 111.6375 109.9357 108.283 108.8035 108.1633 111.3812 108.3561 110.6876 109.3653 108.1476 108.8655 111.4163 108.355 109.1604 110.8088 106.4408 112.7567 108.5827 112.1514 110.0256 106.8521 108.2964 108.5888 107.9537 107.2569 108.1082 116.3976 110.4852 107.3964 111.4101 103.8654 111.2294 112.1482 108.1869 108.6325 111.389 108.3802 109.3277 110.8381 108.1375 108.6193 110.9494 108.3136 109.54 111.1913 127.401 109.6209 122.9424 104.343 109.6525 109.4322 111.6794 111.5792 109.9937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">31 31 31 30 30 30 35 35 35 29 29 29 37 37 37 32 32 32 41 41 40 40 40 1 1 1 25 25 25 33 33 33 1 1 1 25 25 25 31 31 31 2 2 2 24 24 24 34 34 34 2 2 2 24 24 24 32 32 32 13 13 13 14 14 14 25 25 25 15 15 15 16 16 16 35 35 35 17 17 17 26 26 26 40 40 40 17 17 26 26 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37</array>
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                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-3.1426 -121.2709 114.8938 62.4136 -57.8595 -176.5688 -5.1453 -123.0022 113.1422 -56.1655 63.9764 -175.384 -37.2113 81.7622 -157.0815 -51.0095 -165.9045 73.2666 -0.4517 -178.3087 177.9714 58.2228 -62.5066 -168.4897 -52.5747 69.1633 -47.6561 68.259 -170.0031 71.5939 -172.4911 -50.7531 -45.5648 -166.7528 73.9369 -167.1058 71.7062 -47.6041 74.6942 -46.4938 -165.8041 -53.1319 -168.1818 69.615 67.7698 -47.2801 -169.4833 -173.3555 71.5946 -50.6086 -48.3349 71.0366 -169.7092 -169.521 -50.1495 69.1046 72.2639 -168.3645 -49.1104 -51.8774 64.9496 -173.8832 -168.0033 -51.1762 69.9909 70.0095 -173.1635 -51.9963 -48.8861 70.6254 -169.9656 -165.8326 -46.321 73.0879 73.453 -167.0354 -47.6265 -177.4975 63.1897 -56.4931 -60.4271 -179.74 60.5772 59.7818 -59.531 -179.2138 -29.0607 152.9678 -152.8121 29.2164 91.3587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.5761"
                                 y3="-1.1805"
                                 z3="-1.6147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.8901"
                                 y3="-0.6465"
                                 z3="1.3905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.7675"
                                 y3="0.9401"
                                 z3="0.5265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.5173"
                                 y3="-1.0826"
                                 z3="0.8943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.0035"
                                 y3="1.1306"
                                 z3="-0.3914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.6352"
                                 y3="-0.5338"
                                 z3="-1.6637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.8563"
                                 y3="0.5547"
                                 z3="-2.8925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.5653"
                                 y3="2.2003"
                                 z3="-1.6489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-2.9389"
                                 y3="1.1802"
                                 z3="-2.9964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="2.5119"
                                 y3="-2.7998"
                                 z3="0.8820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="0.3995"
                                 y3="-3.2164"
                                 z3="0.5484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="1.7358"
                                 y3="-2.9419"
                                 z3="-1.1517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.9488"
                                 y3="-0.3597"
                                 z3="-1.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.2983"
                                 y3="-1.5049"
                                 z3="0.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.9555"
                                 y3="1.5941"
                                 z3="-0.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-6.7735"
                                 y3="-0.3816"
                                 z3="0.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="4.6599"
                                 y3="0.4679"
                                 z3="-1.2987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.2502"
                                 y3="1.3363"
                                 z3="2.0979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-6.3625"
                                 y3="1.1097"
                                 z3="2.5953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-5.0726"
                                 y3="-0.6442"
                                 z3="2.4951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.8437"
                                 y3="-0.6848"
                                 z3="1.8073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="6.9937"
                                 y3="0.1557"
                                 z3="0.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="5.8570"
                                 y3="-1.6864"
                                 z3="-0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.0312"
                                 y3="-0.7583"
                                 z3="-0.7304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-3.3651"
                                 y3="0.5259"
                                 z3="-0.3084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.4715"
                                 y3="-0.4014"
                                 z3="0.4309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.3470"
                                 y3="2.5766"
                                 z3="0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="4.1384"
                                 y3="1.8866"
                                 z3="1.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.2535"
                                 y3="0.0159"
                                 z3="-1.0496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.1597"
                                 y3="-1.0191"
                                 z3="0.1085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.1111"
                                 y3="-0.2258"
                                 z3="-0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.3281"
                                 y3="-0.1846"
                                 z3="-0.3904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.8992"
                                 y3="0.9929"
                                 z3="-2.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.4543"
                                 y3="-2.5048"
                                 z3="0.0950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.5500"
                                 y3="-0.2545"
                                 z3="-0.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.6542"
                                 y3="0.3795"
                                 z3="0.4583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.6303"
                                 y3="0.3317"
                                 z3="0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-5.3344"
                                 y3="0.5512"
                                 z3="1.9227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.8423"
                                 y3="-0.4763"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="4.6544"
                                 y3="1.6722"
                                 z3="0.7617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.4628"
                                 y3="3.8859"
                                 z3="0.5766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.0340"
                                 y3="4.5071"
                                 z3="-0.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.9991"
                                 y3="3.8406"
                                 z3="1.5293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.4716"
                                 y3="4.3295"
                                 z3="0.7108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 3 F 23 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">673.0993736000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.618541 0.000000 3.514643 2.451822 0.000000 2.725018 2.496392 2.188331 0.000000 5.273555 2.751892 2.925281 4.352851 0.000000 5.251502 3.519405 4.306707 4.907933 2.188154 0.000000 2.757064 4.778795 3.441799 4.178220 3.842606 3.858154 0.000000 3.528838 4.834378 2.637604 4.153023 3.932162 5.011958 2.181106 0.000000 2.759279 6.102701 4.145293 4.720038 5.587110 5.982013 2.176986 2.177874 0.000000 5.894352 2.743266 4.986752 4.379884 4.162699 3.410359 6.069950 6.930369 7.784190 0.000000 4.204532 2.748492 4.317275 2.889095 4.727838 4.133774 5.257188 6.166782 6.560535 2.178779 0.000000 4.680746 3.528009 4.914549 4.269165 4.151503 2.621070 4.687812 6.130798 6.499804 2.181389 2.179768 0.000000 2.510918 6.589636 4.890042 4.332931 7.220876 7.586009 4.373442 4.242838 2.867432 8.248042 6.449856 7.183351 0.000000 2.449789 5.415647 4.316128 2.923667 6.848151 7.219202 5.002702 4.924054 4.315956 6.976508 5.020182 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9.525963 10.375793 9.485452 3.655422 0.000000 6.431558 2.764875 4.447233 5.056372 2.275571 2.259265 5.539762 6.038523 7.439158 2.622336 4.168359 3.459974 8.673859 7.854866 9.648883 10.245408 2.271452 8.088457 10.182122 8.793266 2.757195 3.576597 2.766704 3.648515 6.938699 0.000000 8.918196 5.670569 6.350668 7.828702 3.664947 4.453433 7.141381 7.118761 8.924714 6.140204 7.637107 6.696751 10.834494 10.473675 11.345410 12.480656 2.575662 9.899482 12.080678 11.185364 3.756346 2.931431 4.295661 6.318937 8.955896 3.544334 0.000000 8.154918 4.144889 5.168947 6.458976 3.187113 4.524496 7.015823 6.699246 8.607233 5.054385 6.458850 6.172771 9.994212 9.260472 10.279176 11.246892 3.493606 8.410256 10.555873 9.574045 3.085783 3.744748 4.431471 5.525234 7.925719 2.774236 2.307036 0.000000 1.361904 4.034239 2.355087 2.351051 4.449476 4.957689 2.374606 2.367358 2.369683 5.862447 4.476581 4.967245 2.786919 2.794452 4.141947 4.745929 6.932637 3.954368 5.600498 4.576894 8.614958 9.326455 8.338264 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1807747 0.0408714 0.0400452</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="159">-24.35798 -24.35729 -24.35679 -24.35594 -24.35579 -24.35556 -24.35529 -24.35515 -24.35512 -24.35438 -24.35082 -24.34968 -24.34835 -24.34802 -24.34586 -24.34327 -24.34275 -24.33931 -18.89872 -18.89509 -18.87864 -18.85774 -18.81593 -10.21066 -10.20895 -10.20472 -10.20461 -10.20358 -10.19663 -10.19556 -10.16293 -10.15872 -10.15229 -10.12917 -10.08214 -9.97855 -1.29045 -1.28701 -1.28175 -1.27350 -1.27272 -1.26713 -1.26081 -1.24689 -1.23071 -1.22413 -1.20762 -1.19466 -1.18903 -1.18878 -1.18736 -1.18654 -1.18514 -1.18460 -1.18104 -1.18031 -1.18001 -1.17727 -1.17357 -1.08584 -1.08245 -1.08046 -1.06552 -1.00111 -0.85454 -0.83525 -0.81055 -0.79563 -0.73333 -0.72822 -0.72384 -0.71328 -0.68033 -0.65833 -0.64607 -0.64135 -0.63390 -0.62605 -0.62102 -0.61898 -0.61421 -0.60929 -0.60757 -0.60406 -0.59980 -0.59438 -0.59213 -0.58365 -0.57931 -0.57490 -0.57205 -0.57145 -0.57088 -0.56697 -0.56492 -0.56288 -0.56091 -0.55159 -0.55032 -0.53527 -0.50098 -0.49247 -0.48472 -0.47635 -0.46778 -0.46247 -0.45861 -0.45737 -0.45339 -0.44985 -0.44912 -0.44888 -0.44827 -0.44552 -0.44485 -0.44181 -0.44125 -0.44010 -0.43694 -0.43639 -0.43290 -0.43250 -0.42956 -0.42743 -0.42656 -0.42406 -0.42225 -0.42193 -0.41974 -0.41764 -0.41612 -0.41235 -0.41211 -0.40707 -0.40621 -0.40460 -0.40340 -0.40230 -0.40130 -0.39879 -0.39789 -0.39611 -0.39397 -0.39290 -0.39127 -0.39059 -0.38785 -0.38526 -0.38449 -0.38351 -0.37676 -0.37116 -0.36529 -0.35058 -0.34817 -0.34223 -0.33401 -0.30499 -0.28129</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
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                             rows="416">1.13097 0.86121 1.02841 0.92451 1.40066 1.15942 1.37316 0.45612 0.32239 0.42831 1.13098 0.86121 1.02866 0.92482 1.40741 1.40553 1.11969 0.45844 0.44997 0.29605 1.13098 0.86120 1.03143 0.90705 1.39776 1.18569 1.35081 0.44904 0.33392 0.43520 1.13099 0.86120 1.03206 0.90540 1.39623 1.28994 1.24659 0.44959 0.40381 0.37005 1.13097 0.86122 1.03029 0.90685 1.40022 1.11683 1.41841 0.46101 0.29186 0.48071 1.13099 0.86120 1.03158 0.90672 1.40766 1.39691 1.13047 0.45045 0.46969 0.29861 1.13099 0.86121 1.03383 0.89841 1.22623 1.39128 1.31401 0.35909 0.46272 0.41969 1.13099 0.86121 1.03360 0.89692 1.39361 1.15420 1.38451 0.47116 0.31541 0.46223 1.13099 0.86121 1.03396 0.89584 1.24031 1.40696 1.28491 0.36606 0.47562 0.40171 1.13100 0.86120 1.03403 0.89809 1.22132 1.40058 1.30940 0.35594 0.46695 0.41715 1.13099 0.86122 1.03370 0.89579 1.23414 1.31687 1.38163 0.36341 0.41603 0.46558 1.13099 0.86121 1.03358 0.89703 1.39945 1.37950 1.15346 0.47461 0.45994 0.31376 1.13099 0.86120 1.03195 0.90723 1.39758 1.41481 1.11988 0.45228 0.48000 0.30003 1.13099 0.86120 1.03181 0.90649 1.40784 1.13936 1.38675 0.45655 0.30437 0.46113 1.13099 0.86122 1.03143 0.90919 1.39312 1.16108 1.37545 0.47703 0.31754 0.44385 1.13099 0.86122 1.03160 0.91067 1.17867 1.32519 1.42457 0.34198 0.42352 0.47357 1.13097 0.86123 1.02782 0.92173 1.41907 1.42994 1.08648 0.47247 0.46839 0.28334 1.13100 0.86121 1.03382 0.89737 1.21083 1.30813 1.41291 0.35116 0.42013 0.48015 1.13100 0.86121 1.03423 0.89662 1.24234 1.36226 1.32646 0.36862 0.45300 0.42881 1.13099 0.86122 1.03367 0.89634 1.40046 1.17737 1.35476 0.47894 0.33106 0.44622 1.13099 0.86122 1.03301 0.89655 1.41894 1.40537 1.10875 0.48631 0.48152 0.28624 1.13099 0.86122 1.03311 0.89600 1.17630 1.35721 1.39989 0.33143 0.44543 0.47478 1.13099 0.86122 1.03316 0.89808 1.41818 1.15632 1.35826 0.48301 0.31770 0.44787 1.13227 0.85929 0.93829 0.91799 0.97661 1.30900 1.17466 0.14691 0.43411 0.36024 1.13228 0.85929 0.93893 0.91634 0.97024 1.21677 1.27240 0.14114 0.39287 0.41553 1.13229 0.85928 0.94163 0.91051 0.96674 1.26380 1.22811 0.13341 0.40921 0.40056 1.13232 0.85932 0.95206 0.86847 1.20878 1.01960 1.21897 0.39822 0.15462 0.38903 1.13255 0.85908 0.98363 0.84565 1.04031 1.28368 1.05276 0.32807 0.40422 0.22167 1.17443 0.81364 0.77445 0.48581 0.84342 0.77246 0.87922 0.00853 0.05254 0.07611 1.17442 0.81365 0.77484 0.48436 0.84379 0.94908 0.70407 0.01305 0.08844 0.03618 1.17459 0.81379 0.80825 0.28315 0.85380 0.74168 0.80791 0.03621 0.06942 0.08911 1.17459 0.81378 0.80914 0.26969 0.86704 0.78176 0.75619 0.04538 0.07776 0.08757 1.17458 0.81384 0.82260 0.19903 0.74785 0.81035 0.83185 0.07740 0.08544 0.08544 1.17458 0.81384 0.82267 0.19910 0.74541 0.90747 0.73799 0.07861 0.09076 0.08070 1.17459 0.81390 0.81538 0.25929 0.85180 0.76619 0.79201 0.06076 0.08683 0.06166 1.17442 0.81374 0.79522 0.38126 0.81114 0.73297 0.94004 0.07249 0.04359 0.08998 1.17442 0.81367 0.77917 0.43564 0.83643 0.93763 0.72820 0.00358 0.10208 0.00792 1.17458 0.81395 0.82931 0.18601 0.74829 0.74066 0.90708 0.07235 0.08244 0.09075 1.17460 0.81378 0.82396 0.20098 0.85176 0.78540 0.74744 0.08895 0.08783 0.08408 1.17444 0.81400 0.80214 0.20571 0.79141 0.86685 0.85280 0.14548 0.06602 0.09336 1.17427 0.81433 0.75270 0.66595 0.99375 0.72373 0.95345 0.19299 0.06797 0.17289 0.51363 0.23323 0.51227 0.23600 0.51211 0.23568</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3966 3.3429 -0.2515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6316</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-219.7251 -214.3377 -235.3888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.7308 1.4244 1.0644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4254 8.8129 -12.2383 20.7308 1.4244 1.0644</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.9586 59.0995 -8.5969 87.7436 108.1686 20.9736 -21.6312 -11.0644 5.7543 11.6779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21986.2994 -2827.7752 -2447.5382 590.4177 126.2331 324.5139 15.0751 -70.8418 -34.1560 -3729.2230 -4205.2570 -941.9572 85.1225 42.7622 -45.5822</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="-2.565285"
                                 y3="-1.774224"
                                 z3="-1.33321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.26104"
                                 y3="-0.742888"
                                 z3="1.454684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.962921"
                                 y3="0.833318"
                                 z3="0.663629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.4895"
                                 y3="-1.31711"
                                 z3="1.133778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.987211"
                                 y3="1.222628"
                                 z3="-0.312906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.232417"
                                 y3="-0.233942"
                                 z3="-2.026304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.084172"
                                 y3="-0.382994"
                                 z3="-3.129934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.365998"
                                 y3="1.58819"
                                 z3="-2.035344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-3.134801"
                                 y3="0.566275"
                                 z3="-3.025821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="2.731775"
                                 y3="-2.953571"
                                 z3="0.79489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="0.540993"
                                 y3="-3.359634"
                                 z3="0.401257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="1.948867"
                                 y3="-2.976999"
                                 z3="-1.337859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.207991"
                                 y3="-0.790529"
                                 z3="-1.433336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.615572"
                                 y3="-1.51718"
                                 z3="0.627436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.847722"
                                 y3="1.712314"
                                 z3="-0.536651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-6.830411"
                                 y3="0.077138"
                                 z3="0.722628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="4.804416"
                                 y3="1.075916"
                                 z3="-1.536052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.066688"
                                 y3="2.32086"
                                 z3="1.46041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-6.146968"
                                 y3="2.118162"
                                 z3="2.329679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-4.619641"
                                 y3="0.47077"
                                 z3="2.657723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.957383"
                                 y3="-1.008147"
                                 z3="1.232124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="7.13262"
                                 y3="0.462693"
                                 z3="-0.03622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="6.135633"
                                 y3="-1.328746"
                                 z3="-1.008621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.045839"
                                 y3="-0.869806"
                                 z3="-0.588092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-3.391228"
                                 y3="0.227284"
                                 z3="-0.344913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.629697"
                                 y3="-0.457219"
                                 z3="-0.177817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.151155"
                                 y3="2.762812"
                                 z3="0.450788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="3.977212"
                                 y3="1.403151"
                                 z3="1.950192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.275246"
                                 y3="-0.430854"
                                 z3="-0.981145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.313155"
                                 y3="-1.079544"
                                 z3="0.079725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.113654"
                                 y3="-0.446686"
                                 z3="0.084051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.345477"
                                 y3="-0.120046"
                                 z3="-0.621339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.949319"
                                 y3="0.346126"
                                 z3="-2.315759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.651339"
                                 y3="-2.616974"
                                 z3="-0.018783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.658369"
                                 y3="-0.372113"
                                 z3="-0.201077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.606528"
                                 y3="0.712111"
                                 z3="0.427844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.711736"
                                 y3="0.504692"
                                 z3="-0.233752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-5.092726"
                                 y3="1.415385"
                                 z3="1.737597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.998335"
                                 y3="-0.363521"
                                 z3="-0.009947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="4.546135"
                                 y3="1.609402"
                                 z3="0.864886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.109643"
                                 y3="3.900192"
                                 z3="1.416155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.670998"
                                 y3="4.700266"
                                 z3="0.91781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.584379"
                                 y3="3.5993"
                                 z3="2.364026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.061986"
                                 y3="4.191043"
                                 z3="1.595172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 3 F 23 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">673.0993736000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.845283 0.000000 3.654341 2.838344 0.000000 2.729889 2.828106 2.263331 0.000000 5.545030 2.741342 3.131846 4.542101 0.000000 5.086334 3.649640 4.311028 5.001203 2.262179 0.000000 2.712458 5.162196 3.985629 4.383617 4.466214 3.498569 0.000000 3.638283 4.951318 2.831388 4.301087 3.787406 4.033465 2.272250 0.000000 2.944014 6.411884 4.289571 4.853495 5.833156 5.517827 2.262085 2.270246 0.000000 5.829109 2.735966 5.292309 4.540045 4.384317 3.950301 6.047609 6.740146 7.836062 0.000000 3.894979 2.911277 4.462223 2.971766 4.857849 4.303941 4.896004 5.835632 6.377232 2.262600 0.000000 4.671643 3.641793 5.196439 4.548251 4.323063 2.842309 4.374897 5.684696 6.422436 2.272029 2.270031 0.000000 2.821627 7.084582 5.005474 4.549125 7.555071 7.484723 4.477769 4.558687 2.945343 8.525470 6.558724 7.484009 0.000000 2.848488 5.984851 4.343733 3.173127 7.210239 7.455467 5.279677 5.224313 4.458672 7.488309 5.480507 7.006091 2.264015 0.000000 4.854364 7.779970 5.106328 5.564337 7.853408 8.443673 5.814364 4.727296 3.856074 9.856533 8.210969 9.133367 2.734506 3.647317 0.000000 5.083829 8.165779 5.916311 5.535188 8.951812 9.475667 6.933485 6.304720 5.286554 10.031243 8.139551 9.520982 2.834303 2.730646 2.285883 0.000000 7.904235 4.980769 6.177347 7.243476 3.074777 2.927671 6.272508 6.211741 8.093844 5.095675 6.450119 4.961811 10.185405 10.007048 10.717828 11.894049 0.000000 5.179598 6.145834 3.532848 4.470281 6.403160 7.639562 6.105529 4.477815 4.906450 8.630274 7.390571 8.490260 4.399668 3.965560 2.744205 3.635488 9.445907 0.000000 6.433964 7.989356 5.594720 5.909593 8.599425 9.732475 7.854620 6.495534 6.337419 10.339736 8.857420 10.244708 4.847932 4.296338 2.910345 2.686166 11.660316 2.263687 0.000000 5.018757 6.123943 4.180844 3.913656 7.282885 8.329911 6.835600 5.818908 5.875078 8.321032 6.811445 8.425976 4.321319 2.841484 3.640555 2.964295 10.332802 2.272035 2.270296 0.000000 8.933290 4.709090 7.183647 7.453938 4.808923 5.009203 8.306736 8.429070 10.162515 3.792150 5.962978 5.152611 11.481186 10.602459 12.242956 12.843875 3.651773 10.564866 12.549651 10.774644 0.000000 10.036699 6.176703 8.134182 8.881303 5.208578 5.334578 8.820540 8.802826 10.694315 5.632853 7.632241 6.355867 12.482515 11.932323 13.049952 13.988951 2.836560 11.450641 13.589904 12.057073 2.270076 0.000000 8.718358 5.492973 7.606603 7.920395 4.919648 4.179637 7.584194 8.114009 9.674769 4.180785 6.116556 4.511557 11.364325 10.876608 12.372210 13.156445 2.798700 11.113194 13.186649 11.504619 2.270571 2.269097 0.000000 2.862016 2.380285 2.342014 2.349932 2.867566 2.693307 2.823981 3.182697 4.256914 3.670010 2.724561 2.936653 5.321978 4.860592 6.434597 7.063816 5.227669 5.593709 7.469417 5.839448 6.186977 7.232052 6.121525 0.000000 2.380115 5.081671 2.698353 2.861512 5.469858 5.887715 3.667600 2.968363 2.714395 6.993437 5.374487 6.306345 2.349731 2.342570 2.876880 3.604188 8.325117 2.845786 4.280533 3.253322 9.560851 10.531006 9.675889 3.616099 0.000000 6.437952 2.890882 4.844136 5.354051 2.353273 2.327906 5.562469 5.708859 7.410607 2.825632 4.277783 3.243483 8.932645 8.352030 9.729188 10.512383 2.361201 8.344810 10.416492 8.772287 2.776613 3.624466 2.780200 3.630784 7.056192 0.000000 9.127475 5.332048 6.414840 7.823717 3.600825 4.861641 7.848375 7.073464 9.250333 6.216820 7.664228 6.811707 11.112519 10.664826 11.092965 12.281885 2.629331 9.283496 11.471417 10.275820 3.934542 3.074724 4.454203 6.351334 8.946193 3.616433 0.000000 7.980019 3.496942 5.136620 6.160462 3.018991 4.640786 7.390237 6.668481 8.720195 4.676202 6.073789 5.840478 10.031373 9.171366 10.139492 10.957643 3.597950 8.110882 10.156489 8.676163 3.201727 3.845372 4.569093 5.202395 7.806669 2.847835 2.339879 0.000000 1.418702 4.305339 2.454712 2.423994 4.620507 4.631431 2.457283 2.452469 2.431831 5.881212 4.291851 4.945020 2.989120 3.040520 4.189669 4.889830 7.259469 4.091746 5.696426 4.421592 8.544472 9.497328 8.458714 2.394703 1.443383 5.959394 8.209834 7.144896 0.000000 4.185840 1.416533 3.029934 3.003720 2.430743 2.448559 4.066236 4.332226 5.668990 2.456812 2.428667 2.452348 6.700614 5.970034 7.710547 8.250388 4.409722 6.512430 8.422651 6.651887 4.785601 6.021471 4.950040 1.447778 4.900952 2.412464 5.443495 4.093852 3.797744 0.000000 2.424504 2.757815 1.413166 1.414505 3.543946 3.961698 3.214752 2.948937 3.844792 4.645115 3.365077 4.219402 4.379987 3.701980 5.240033 5.776113 6.321915 4.274819 6.079106 4.444935 7.185602 8.297136 7.384046 1.405429 2.413625 4.750586 7.048632 5.728987 1.576131 2.507973 0.000000 5.230549 2.423594 3.674988 4.384113 1.423467 1.414100 4.257310 4.323485 6.023788 3.191207 3.846660 2.972017 7.626518 7.208858 8.396024 9.275886 2.883297 7.169907 9.264972 7.721022 4.155709 4.857848 3.997027 2.419005 5.753854 1.399863 4.163191 3.405210 4.645120 1.574109 3.545400 0.000000 2.416754 5.070365 3.176018 3.857083 4.502882 4.231688 1.393907 1.400577 1.399293 6.517422 5.226518 5.214912 3.562246 4.386708 4.497692 5.755798 6.837651 4.758390 6.506955 5.646386 8.771400 9.364374 8.359441 2.905852 2.444884 6.028397 7.994429 7.378307 1.578329 4.291225 2.661949 4.640436 0.000000 4.496428 2.415706 4.382300 3.589277 3.865471 3.169642 4.706692 5.554660 6.487102 1.393809 1.400301 1.399322 7.237905 6.395414 8.674493 8.930175 5.087380 7.698444 9.420742 7.484854 4.763938 6.287216 4.769508 2.440152 5.798590 2.933212 6.435162 5.044596 4.596012 1.577264 3.516520 2.660743 5.198154 0.000000 2.762000 6.157794 3.982100 3.566033 6.835163 7.129760 4.620953 4.248179 3.343802 7.891141 6.026729 7.192585 1.412663 1.414017 2.423222 2.402670 9.665571 3.219119 3.849951 2.980720 10.730928 11.821654 10.866359 4.746267 1.409118 8.288536 10.318889 9.074844 2.508233 6.019835 3.556946 7.020970 3.510940 6.699631 0.000000 4.304920 7.094710 4.651169 4.643921 7.646843 8.268429 5.857366 4.981656 4.249529 9.115879 7.373726 8.591346 2.425026 2.447769 1.410259 1.409957 10.600801 2.454663 2.426114 2.450418 11.718796 12.750037 12.004452 5.956831 2.395780 9.329630 10.951422 9.728471 3.793291 7.156341 4.652624 8.063972 4.586554 7.997432 1.571652 0.000000 7.704368 4.039130 5.754564 6.606392 2.818640 3.147355 6.539756 6.431061 8.328720 4.115572 5.721131 4.579811 10.075593 9.582707 10.632602 11.589591 1.425087 9.123013 11.273239 9.769153 2.447265 2.429293 2.447325 4.877027 8.108473 1.448865 2.400166 2.473128 7.088847 3.762768 5.911115 2.477842 6.980655 4.376875 9.411096 10.341532 0.000000 5.098179 6.716289 4.306681 4.562277 7.373414 8.399104 6.557098 5.305982 5.219636 9.011065 7.505026 8.850735 3.864474 3.171762 2.414619 2.416737 10.430026 1.396234 1.398529 1.400978 11.324042 12.390041 11.880573 6.085702 2.939987 9.124479 10.411943 9.072438 4.328782 7.071670 4.694096 7.952924 5.239658 8.051534 2.672503 1.572907 10.042064 0.000000 8.779333 4.973030 7.095436 7.634468 4.323976 4.273713 7.739290 7.883198 9.663032 4.245767 6.239259 4.999181 11.304429 10.695429 12.038088 12.857200 2.413797 10.520102 12.615109 10.979705 1.399985 1.403539 1.395657 6.001899 9.414093 2.376427 3.271689 3.323885 8.330660 4.740427 7.113097 3.711664 8.305755 4.896376 10.658422 11.662825 1.568190 11.367940 0.000000 8.176359 4.083256 5.567091 6.713096 2.843392 4.136446 7.185304 6.585219 8.673090 4.910960 6.399018 5.712527 10.304585 9.683428 10.488429 11.480151 2.473018 8.662652 10.804948 9.408623 2.996339 2.969316 3.830046 5.339502 8.147122 2.489581 1.366705 1.242618 7.355387 4.277741 6.072101 3.169030 7.341886 5.198362 9.475525 10.201602 1.566785 9.680233 2.601278 0.000000 9.932901 6.030873 6.844563 8.417165 4.461903 6.100821 8.796361 7.693642 9.940675 7.281092 8.637572 8.054245 11.686575 11.160189 11.343020 12.556338 4.096977 9.311354 11.433348 10.390447 4.984407 4.244788 5.854399 7.239613 9.426369 4.870115 1.492410 2.793351 8.890534 6.402901 7.707093 5.287183 8.739995 7.516140 10.783418 11.223945 3.796043 10.505519 4.582880 2.422634 0.000000 10.715525 7.025944 7.682888 9.355650 5.213340 6.696123 9.373159 8.241690 10.496866 8.199718 9.567955 8.825118 12.410847 12.023081 11.988503 13.330291 4.461873 10.038851 12.178873 11.261136 5.724228 4.582962 6.346339 8.058279 10.184595 5.653934 2.059630 3.847817 9.647654 7.286933 8.556739 6.055037 9.353274 8.401004 11.561867 11.971968 4.455236 11.283628 5.158471 3.289614 1.097080 0.000000 10.438454 6.194575 7.308155 8.701974 5.074855 6.723421 9.513771 8.467985 10.689892 7.317080 8.815609 8.376671 12.254216 11.542665 11.944353 13.008721 4.710245 9.777219 11.824527 10.676889 4.759086 4.242232 5.997022 7.704761 9.963451 5.170793 2.132574 2.752692 9.444893 6.734461 8.150579 5.765104 9.446699 7.732312 11.281213 11.718406 4.133589 10.916156 4.638002 2.699086 1.101984 1.819662 0.000000 9.385124 5.675272 6.114882 7.834005 4.093524 6.003575 8.350533 7.029830 9.289040 7.311322 8.416386 8.028000 10.950818 10.431699 10.435089 11.676038 4.478815 8.342128 10.443136 9.504740 5.545801 5.098120 6.445760 6.819698 8.661739 4.993667 2.129730 2.811685 8.255898 6.134472 7.111910 5.142452 8.137233 7.400349 10.004674 10.341459 4.166093 9.567305 5.202876 2.726277 1.101920 1.818529 1.805263 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1666918 0.0409641 0.0388746</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= 374 375 375 375 375 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 31878 NPrTT= 172861 LenC2= 20928 LenP2D= 61419.</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= 416 RedAO= T EigKep= 2.32D-03 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 369 369 369 371 372 MxSgAt= 44 MxSgA2= 44.</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">-3165.69509014562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3165.11730829887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577781846750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.08622526067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.968916961800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3165.38974136170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.696483898970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.42093169904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.031190337337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.47287218985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051940490808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48172022811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008848038258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48248699077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000766762667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48250920974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022218966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48252655443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017344695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48268476402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158209581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48268641833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001654316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48267832250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008095827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48269005726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011734752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48269037093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48269037458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48269037491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.48269037509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</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">-3166.48269038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.158295202179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.027132657538e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.563649858598e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      543630 IEndB=      543630 NGot=  2818572288 MDV=  2818218771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818218771 LenY=  2818045274</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.49460804e-01 1.31519905e+00 -9.89539338e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061824 -0.041696905 -0.027810664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002877013 0.007005460 0.048360810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002621692 0.045546465 0.020557565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023442505 -0.028238894 0.029452551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016502348 0.047127598 -0.000678989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008988901 -0.016526176 -0.048914048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033748204 -0.018592742 -0.023185761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009746306 0.040273875 0.019989417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037503770 0.001650427 -0.024143027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033107684 -0.008479287 0.028081810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037980026 -0.018106129 0.015698221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007182791 -0.012363037 -0.043207864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024047063 -0.002892285 -0.042049719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703037 -0.045839230 0.020566960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005469868 0.044134779 -0.017573266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033971969 -0.031313586 -0.002726084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018492320 0.013611718 -0.046286178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035757520 0.028913551 0.003946522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036688514 0.018781958 0.015936848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007525662 -0.043156042 0.018578414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002388700 -0.004863007 0.046644273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035721688 0.025116567 -0.013547299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002099917 -0.038754871 -0.023174303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008144667 -0.003004393 -0.021357391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002565898 0.017130828 0.012214413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014869820 -0.017463984 0.011991300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003269933 -0.016445514 -0.016338876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012125050 0.004123183 0.025753608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358464 0.008574722 0.006982773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035495 0.001778815 -0.011372665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021652705 -0.007365574 -0.010988266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028076952 -0.012120284 0.020391282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852465 0.003268242 0.000202598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632044 -0.002407751 -0.001546100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023349436 0.016244102 -0.000555502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009477113 0.005947331 0.002941787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005063635 0.007202939 0.019476833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243768 -0.000472883 0.003602425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008954529 -0.008104426 0.001886833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003574085 0.014913922 -0.009928693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005238137 0.025923517 0.006502555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497728 -0.001828027 -0.005766716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014103 0.000648395 0.007119784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005206864 0.002116634 0.004271831</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048914048</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021283478</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">-3166.57780453559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787428475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069749156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787284723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001437515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787490323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002055995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787505734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787514089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787514208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787514212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57787514224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</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">-3166.57787514</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">3.154030588167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.996908814408e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.416131002336e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      543630 IEndB=      543630 NGot=  2818572288 MDV=  2818218771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818218771 LenY=  2818045274</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="416">-24.363442 -24.361116 -24.357674 -24.356562 -24.356403 -24.355729 -24.355602 -24.354735 -24.354637 -24.354598 -24.354329 -24.353991 -24.353827 -24.353791 -24.351370 -24.350676 -24.350676 -24.350362 -24.349997 -24.349918 -24.349607 -24.345090 -24.340112 -18.908038 -18.907507 -18.899410 -18.867159 -18.823347 -10.215269 -10.213518 -10.212345 -10.207938 -10.206676 -10.206391 -10.202781 -10.167520 -10.166891 -10.165513 -10.145412 -10.095098 -9.990818 -1.252128 -1.250436 -1.249712 -1.242718 -1.231917 -1.228128 -1.222925 -1.209699 -1.199663 -1.196712 -1.178192 -1.171600 -1.170633 -1.169908 -1.168907 -1.167757 -1.167323 -1.162809 -1.162373 -1.162080 -1.160405 -1.158045 -1.157713 -1.084882 -1.082872 -1.079103 -1.069552 -0.996905 -0.848215 -0.826567 -0.799158 -0.776994 -0.725146 -0.718080 -0.715242 -0.706700 -0.674300 -0.655473 -0.639409 -0.631252 -0.618734 -0.616694 -0.608567 -0.600440 -0.598111 -0.593818 -0.589873 -0.587248 -0.584371 -0.578781 -0.575313 -0.571419 -0.566784 -0.563213 -0.560492 -0.558952 -0.556719 -0.553549 -0.549542 -0.548490 -0.545558 -0.543042 -0.535067 -0.530119 -0.479198 -0.476268 -0.473535 -0.467555 -0.454556 -0.450673 -0.443196 -0.442507 -0.440071 -0.439862 -0.439246 -0.438276 -0.437556 -0.436460 -0.435906 -0.434027 -0.433623 -0.432077 -0.431210 -0.428634 -0.425021 -0.421438 -0.421080 -0.420092 -0.418784 -0.418177 -0.417704 -0.415901 -0.414556 -0.413272 -0.411516 -0.408937 -0.406246 -0.405395 -0.404927 -0.403549 -0.398473 -0.397572 -0.397231 -0.396491 -0.395080 -0.394153 -0.394028 -0.392946 -0.391934 -0.390122 -0.388551 -0.387325 -0.386352 -0.385581 -0.383439 -0.376305 -0.366857 -0.362755 -0.353440 -0.352470 -0.345553 -0.311954 -0.288042 -0.123262 -0.100764 -0.091168 -0.086159 -0.075188 -0.073468 -0.058502 -0.047427 -0.019078 -0.016639 -0.012201 -0.006878 -0.004332 -0.001893 -0.000600 0.003448 0.004711 0.007010 0.008404 0.010334 0.018791 0.031341 0.043084 0.046722 0.050029 0.052259 0.057438 0.059086 0.074109 0.086962 0.092920 0.094195 0.105584 0.109029 0.115905 0.122732 0.127806 0.138113 0.142586 0.150852 0.158596 0.162150 0.182761 0.187971 0.194286 0.198358 0.200708 0.208558 0.212346 0.217535 0.219183 0.229143 0.235192 0.238697 0.245104 0.249625 0.256408 0.259456 0.265344 0.278607 0.283377 0.287329 0.290986 0.297806 0.308112 0.313797 0.326750 0.346868 0.350012 0.353653 0.368606 0.383790 0.385284 0.389224 0.406915 0.409601 0.417308 0.420208 0.431693 0.443813 0.459238 0.464725 0.468150 0.489039 0.506352 0.531495 0.551776 0.577377 0.582274 0.599079 0.608242 0.626853 0.647798 0.649456 0.669467 0.675233 0.687443 0.697242 0.699822 0.701424 0.708528 0.715364 0.721143 0.730356 0.730981 0.733122 0.736702 0.748651 0.751240 0.756570 0.760799 0.768177 0.768459 0.776411 0.786484 0.792950 0.798803 0.803354 0.811234 0.816416 0.825391 0.833922 0.842810 0.849272 0.855689 0.863512 0.876515 0.890874 0.898510 0.909372 0.910283 0.917878 0.927863 0.934102 0.936068 0.948923 0.949379 0.955941 0.963471 0.969810 0.979780 0.985483 0.990041 0.995761 0.997106 1.007400 1.013365 1.015330 1.021307 1.023455 1.029760 1.032802 1.041638 1.050273 1.051391 1.056985 1.058254 1.067234 1.076455 1.077940 1.086528 1.094533 1.096666 1.100843 1.104133 1.110416 1.116231 1.126898 1.136014 1.154245 1.157353 1.173734 1.188586 1.192853 1.205842 1.209623 1.216211 1.235842 1.240597 1.279022 1.294167 1.306892 1.314627 1.620751 1.688245 1.699336 1.709329 1.726042 1.793697 1.801247 1.807728 1.835568 1.841706 1.848803 1.852393 1.874632 1.887607 1.912395 1.931730 1.937551 1.961813 1.967442 1.981225 2.019328 2.078886 2.095223 2.117814 2.126142 2.144422 2.167643 2.193981 22.136210 22.164376 22.194252 22.230845 22.287596 22.320655 22.333804 22.371787 22.378433 22.408543 22.412610 22.437696 22.471716 41.446196 41.485684 41.491004 41.496657 41.505124 52.862469 52.869320 52.874856 52.882281 52.885744 52.888433 52.891617 52.899393 52.915557 52.923454 52.926551 52.928305 52.932563 52.937509 52.951868 52.955185 52.980114 52.985159 52.991875 53.004453 53.008571 53.010718 53.012876</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.154030588167D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11915.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T22:30:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F O O O O O C C C C C C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.085171 -0.082766 -0.083089 -0.085848 -0.098384 -0.084295 -0.097471 -0.103852 -0.097591 -0.095660 -0.099372 -0.103538 -0.095953 -0.086482 -0.100906 -0.101962 -0.101454 -0.106695 -0.104550 -0.111020 -0.108897 -0.106362 -0.104798 -0.249387 -0.255788 -0.245539 -0.201384 -0.151620 0.119390 0.118142 0.322084 0.317080 0.351614 0.348871 0.317567 0.145164 0.181262 0.354594 0.341237 0.187791 -0.512032 0.253135 0.251722 0.252213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
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                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F O O O O O C C C C C C C C C C C C C H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03614038e+00 1.45698080e+00 4.33498711e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6336 3.7033 1.1018</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H3F23O5)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0361404 1.4569808 0.4334987</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        id="a12"
                        x3="1.9488668"
                        y3="-2.97699946"
                        z3="-1.33785901"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-5.20799133"
                        y3="-0.79052906"
                        z3="-1.43333611"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.61557195"
                        y3="-1.5171803"
                        z3="0.62743584"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-5.84772156"
                        y3="1.71231399"
                        z3="-0.53665113"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-6.83041144"
                        y3="0.07713824"
                        z3="0.72262773"/>
                  <atom elementType="F"
                        id="a17"
                        x3="4.80441596"
                        y3="1.07591644"
                        z3="-1.53605165"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-4.06668806"
                        y3="2.32085953"
                        z3="1.46041023"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-6.14696798"
                        y3="2.1181624"
                        z3="2.32967885"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-4.61964064"
                        y3="0.47077012"
                        z3="2.65772281"/>
                  <atom elementType="F"
                        id="a21"
                        x3="5.95738318"
                        y3="-1.00814653"
                        z3="1.23212354"/>
                  <atom elementType="F"
                        id="a22"
                        x3="7.1326196"
                        y3="0.4626928"
                        z3="-0.03621957"/>
                  <atom elementType="F"
                        id="a23"
                        x3="6.13563298"
                        y3="-1.32874587"
                        z3="-1.00862136"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.04583852"
                        y3="-0.86980571"
                        z3="-0.58809226"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-3.39122815"
                        y3="0.22728361"
                        z3="-0.34491254"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.62969661"
                        y3="-0.45721913"
                        z3="-0.1778171"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.1511555"
                        y3="2.76281224"
                        z3="0.45078837"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.97721208"
                        y3="1.40315073"
                        z3="1.95019175"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.27524578"
                        y3="-0.43085442"
                        z3="-0.98114511"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.31315466"
                        y3="-1.07954414"
                        z3="0.07972518"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.11365431"
                        y3="-0.44668571"
                        z3="0.08405123"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.34547711"
                        y3="-0.12004563"
                        z3="-0.62133934"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.9493192"
                        y3="0.34612634"
                        z3="-2.31575878"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.65133905"
                        y3="-2.61697399"
                        z3="-0.01878306"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.65836948"
                        y3="-0.37211313"
                        z3="-0.20107737"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.6065275"
                        y3="0.7121113"
                        z3="0.42784408"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.71173554"
                        y3="0.50469151"
                        z3="-0.23375187"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.09272625"
                        y3="1.41538531"
                        z3="1.7375966"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.99833492"
                        y3="-0.36352114"
                        z3="-0.00994748"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.54613492"
                        y3="1.60940217"
                        z3="0.86488643"/>
                  <atom elementType="C"
                        id="a41"
                        x3="5.10964341"
                        y3="3.90019178"
                        z3="1.41615459"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.67099793"
                        y3="4.70026637"
                        z3="0.91781009"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.58437864"
                        y3="3.59929998"
                        z3="2.364026"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.06198607"
                        y3="4.19104345"
                        z3="1.59517192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">673.0993736000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142346</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H3F23O5)]</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="-2.56529"
                        y3="-1.77422"
                        z3="-1.33321"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.26104"
                        y3="-0.74289"
                        z3="1.45468"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.96292"
                        y3="0.83332"
                        z3="0.66363"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.4895"
                        y3="-1.31711"
                        z3="1.13378"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.98721"
                        y3="1.22263"
                        z3="-0.31291"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.23242"
                        y3="-0.23394"
                        z3="-2.0263"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.08417"
                        y3="-0.38299"
                        z3="-3.12993"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.3660"
                        y3="1.58819"
                        z3="-2.03534"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-3.1348"
                        y3="0.56628"
                        z3="-3.02582"/>
                  <atom elementType="F"
                        id="a10"
                        x3="2.73178"
                        y3="-2.95357"
                        z3="0.79489"/>
                  <atom elementType="F"
                        id="a11"
                        x3="0.54099"
                        y3="-3.35963"
                        z3="0.40126"/>
                  <atom elementType="F"
                        id="a12"
                        x3="1.94887"
                        y3="-2.9770"
                        z3="-1.33786"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-5.20799"
                        y3="-0.79053"
                        z3="-1.43334"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.61557"
                        y3="-1.51718"
                        z3="0.62744"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-5.84772"
                        y3="1.71231"
                        z3="-0.53665"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-6.83041"
                        y3="0.07714"
                        z3="0.72263"/>
                  <atom elementType="F"
                        id="a17"
                        x3="4.80442"
                        y3="1.07592"
                        z3="-1.53605"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-4.06669"
                        y3="2.32086"
                        z3="1.46041"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-6.14697"
                        y3="2.11816"
                        z3="2.32968"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-4.61964"
                        y3="0.47077"
                        z3="2.65772"/>
                  <atom elementType="F"
                        id="a21"
                        x3="5.95738"
                        y3="-1.00815"
                        z3="1.23212"/>
                  <atom elementType="F"
                        id="a22"
                        x3="7.13262"
                        y3="0.46269"
                        z3="-0.03622"/>
                  <atom elementType="F"
                        id="a23"
                        x3="6.13563"
                        y3="-1.32875"
                        z3="-1.00862"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.04584"
                        y3="-0.86981"
                        z3="-0.58809"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-3.39123"
                        y3="0.22728"
                        z3="-0.34491"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.6297"
                        y3="-0.45722"
                        z3="-0.17782"/>
                  <atom elementType="O"
                        id="a27"
                        x3="5.15116"
                        y3="2.76281"
                        z3="0.45079"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.97721"
                        y3="1.40315"
                        z3="1.95019"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.27525"
                        y3="-0.43085"
                        z3="-0.98115"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.31316"
                        y3="-1.07954"
                        z3="0.07973"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.11365"
                        y3="-0.44669"
                        z3="0.08405"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.34548"
                        y3="-0.12005"
                        z3="-0.62134"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.94932"
                        y3="0.34613"
                        z3="-2.31576"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.65134"
                        y3="-2.61697"
                        z3="-0.01878"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.65837"
                        y3="-0.37211"
                        z3="-0.20108"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.60653"
                        y3="0.71211"
                        z3="0.42784"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.71174"
                        y3="0.50469"
                        z3="-0.23375"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.09273"
                        y3="1.41539"
                        z3="1.7376"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.99834"
                        y3="-0.36352"
                        z3="-0.00995"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.54614"
                        y3="1.6094"
                        z3="0.86489"/>
                  <atom elementType="C"
                        id="a41"
                        x3="5.10964"
                        y3="3.90019"
                        z3="1.41616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.6710"
                        y3="4.70027"
                        z3="0.91781"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.58438"
                        y3="3.5993"
                        z3="2.36403"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.06199"
                        y3="4.19104"
                        z3="1.59517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
               </bondArray>
               <formula concise="C 13 H 3 F 23 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">673.0993736000003</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/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/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-30489.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=000142346-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=21GB</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">000142346</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000203 0.000060 0.103775 0.026140</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.548910e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6232.3486158358</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">996</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">164</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-2.565285"
                                 y3="-1.774224"
                                 z3="-1.33321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.26104"
                                 y3="-0.742888"
                                 z3="1.454684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.962921"
                                 y3="0.833318"
                                 z3="0.663629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.4895"
                                 y3="-1.31711"
                                 z3="1.133778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.987211"
                                 y3="1.222628"
                                 z3="-0.312906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.232417"
                                 y3="-0.233942"
                                 z3="-2.026304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.084172"
                                 y3="-0.382994"
                                 z3="-3.129934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.365998"
                                 y3="1.58819"
                                 z3="-2.035344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-3.134801"
                                 y3="0.566275"
                                 z3="-3.025821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="2.731775"
                                 y3="-2.953571"
                                 z3="0.79489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="0.540993"
                                 y3="-3.359634"
                                 z3="0.401257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="1.948867"
                                 y3="-2.976999"
                                 z3="-1.337859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.207991"
                                 y3="-0.790529"
                                 z3="-1.433336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.615572"
                                 y3="-1.51718"
                                 z3="0.627436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.847722"
                                 y3="1.712314"
                                 z3="-0.536651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-6.830411"
                                 y3="0.077138"
                                 z3="0.722628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="4.804416"
                                 y3="1.075916"
                                 z3="-1.536052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.066688"
                                 y3="2.32086"
                                 z3="1.46041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-6.146968"
                                 y3="2.118162"
                                 z3="2.329679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-4.619641"
                                 y3="0.47077"
                                 z3="2.657723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.957383"
                                 y3="-1.008147"
                                 z3="1.232124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="7.13262"
                                 y3="0.462693"
                                 z3="-0.03622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="6.135633"
                                 y3="-1.328746"
                                 z3="-1.008621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.045839"
                                 y3="-0.869806"
                                 z3="-0.588092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-3.391228"
                                 y3="0.227284"
                                 z3="-0.344913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.629697"
                                 y3="-0.457219"
                                 z3="-0.177817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.151155"
                                 y3="2.762812"
                                 z3="0.450788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="3.977212"
                                 y3="1.403151"
                                 z3="1.950192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.275246"
                                 y3="-0.430854"
                                 z3="-0.981145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.313155"
                                 y3="-1.079544"
                                 z3="0.079725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.113654"
                                 y3="-0.446686"
                                 z3="0.084051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.345477"
                                 y3="-0.120046"
                                 z3="-0.621339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.949319"
                                 y3="0.346126"
                                 z3="-2.315759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.651339"
                                 y3="-2.616974"
                                 z3="-0.018783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.658369"
                                 y3="-0.372113"
                                 z3="-0.201077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.606528"
                                 y3="0.712111"
                                 z3="0.427844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.711736"
                                 y3="0.504692"
                                 z3="-0.233752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-5.092726"
                                 y3="1.415385"
                                 z3="1.737597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.998335"
                                 y3="-0.363521"
                                 z3="-0.009947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="4.546135"
                                 y3="1.609402"
                                 z3="0.864886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.109643"
                                 y3="3.900192"
                                 z3="1.416155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.670998"
                                 y3="4.700266"
                                 z3="0.91781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.584379"
                                 y3="3.5993"
                                 z3="2.364026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.061986"
                                 y3="4.191043"
                                 z3="1.595172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 3 F 23 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">673.0993736000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.845283 0.000000 3.654341 2.838344 0.000000 2.729889 2.828106 2.263331 0.000000 5.545030 2.741341 3.131846 4.542101 0.000000 5.086334 3.649641 4.311029 5.001204 2.262179 0.000000 2.712459 5.162196 3.985629 4.383618 4.466213 3.498568 0.000000 3.638284 4.951318 2.831388 4.301088 3.787405 4.033465 2.272250 0.000000 2.944014 6.411884 4.289571 4.853495 5.833156 5.517827 2.262085 2.270246 0.000000 5.829109 2.735966 5.292309 4.540045 4.384316 3.950301 6.047608 6.740145 7.836062 0.000000 3.894979 2.911277 4.462224 2.971766 4.857849 4.303942 4.896004 5.835632 6.377232 2.262600 0.000000 4.671644 3.641793 5.196439 4.548251 4.323062 2.842309 4.374897 5.684696 6.422436 2.272028 2.270032 0.000000 2.821626 7.084581 5.005473 4.549125 7.555071 7.484723 4.477769 4.558687 2.945342 8.525469 6.558723 7.484009 0.000000 2.848488 5.984851 4.343732 3.173127 7.210238 7.455467 5.279677 5.224313 4.458672 7.488309 5.480507 7.006091 2.264015 0.000000 4.854364 7.779970 5.106328 5.564337 7.853409 8.443674 5.814365 4.727297 3.856075 9.856534 8.210969 9.133367 2.734506 3.647317 0.000000 5.083828 8.165778 5.916310 5.535188 8.951812 9.475666 6.933485 6.304720 5.286554 10.031242 8.139550 9.520981 2.834303 2.730645 2.285883 0.000000 7.904235 4.980769 6.177348 7.243476 3.074777 2.927670 6.272507 6.211741 8.093844 5.095674 6.450120 4.961810 10.185404 10.007048 10.717829 11.894049 0.000000 5.179598 6.145834 3.532847 4.470281 6.403160 7.639562 6.105529 4.477815 4.906450 8.630275 7.390571 8.490260 4.399668 3.965561 2.744205 3.635488 9.445907 0.000000 6.433963 7.989356 5.594720 5.909592 8.599425 9.732475 7.854620 6.495535 6.337419 10.339735 8.857420 10.244708 4.847932 4.296338 2.910345 2.686166 11.660316 2.263687 0.000000 5.018757 6.123943 4.180844 3.913656 7.282885 8.329912 6.835600 5.818909 5.875078 8.321032 6.811445 8.425977 4.321319 2.841483 3.640555 2.964295 10.332802 2.272036 2.270295 0.000000 8.933291 4.709090 7.183647 7.453938 4.808923 5.009203 8.306736 8.429070 10.162515 3.792149 5.962978 5.152610 11.481185 10.602459 12.242956 12.843874 3.651774 10.564866 12.549651 10.774645 0.000000 10.036700 6.176704 8.134183 8.881303 5.208579 5.334578 8.820540 8.802826 10.694315 5.632854 7.632242 6.355867 12.482515 11.932324 13.049953 13.988951 2.836560 11.450641 13.589905 12.057074 2.270077 0.000000 8.718359 5.492974 7.606603 7.920395 4.919648 4.179637 7.584194 8.114009 9.674769 4.180784 6.116556 4.511557 11.364324 10.876608 12.372211 13.156444 2.798700 11.113194 13.186649 11.504619 2.270571 2.269097 0.000000 2.862017 2.380285 2.342015 2.349933 2.867566 2.693307 2.823982 3.182698 4.256915 3.670009 2.724561 2.936653 5.321978 4.860592 6.434598 7.063817 5.227668 5.593710 7.469418 5.839449 6.186976 7.232052 6.121524 0.000000 2.380115 5.081671 2.698353 2.861512 5.469857 5.887715 3.667600 2.968363 2.714394 6.993437 5.374487 6.306345 2.349731 2.342570 2.876880 3.604187 8.325117 2.845786 4.280533 3.253322 9.560851 10.531006 9.675888 3.616099 0.000000 6.437953 2.890883 4.844136 5.354052 2.353273 2.327906 5.562469 5.708859 7.410607 2.825632 4.277784 3.243482 8.932645 8.352030 9.729188 10.512383 2.361201 8.344810 10.416492 8.772288 2.776613 3.624466 2.780200 3.630784 7.056193 0.000000 9.127475 5.332048 6.414840 7.823716 3.600824 4.861641 7.848374 7.073463 9.250333 6.216819 7.664228 6.811706 11.112518 10.664825 11.092965 12.281884 2.629331 9.283495 11.471416 10.275820 3.934542 3.074724 4.454202 6.351333 8.946192 3.616432 0.000000 7.980019 3.496942 5.136620 6.160462 3.018991 4.640787 7.390237 6.668480 8.720195 4.676202 6.073790 5.840477 10.031373 9.171366 10.139492 10.957643 3.597950 8.110882 10.156489 8.676164 3.201727 3.845373 4.569094 5.202395 7.806669 2.847835 2.339879 0.000000 1.418702 4.305339 2.454712 2.423994 4.620507 4.631431 2.457283 2.452469 2.431831 5.881213 4.291852 4.945021 2.989120 3.040520 4.189669 4.889829 7.259469 4.091746 5.696426 4.421592 8.544472 9.497329 8.458714 2.394704 1.443382 5.959395 8.209834 7.144896 0.000000 4.185841 1.416533 3.029935 3.003721 2.430742 2.448559 4.066235 4.332226 5.668990 2.456811 2.428668 2.452348 6.700614 5.970035 7.710548 8.250388 4.409722 6.512430 8.422651 6.651888 4.785601 6.021471 4.950040 1.447777 4.900953 2.412464 5.443494 4.093852 3.797745 0.000000 2.424504 2.757815 1.413167 1.414505 3.543945 3.961698 3.214751 2.948938 3.844792 4.645114 3.365077 4.219401 4.379987 3.701980 5.240034 5.776113 6.321915 4.274820 6.079107 4.444936 7.185602 8.297136 7.384045 1.405429 2.413626 4.750586 7.048631 5.728987 1.576131 2.507973 0.000000 5.230550 2.423594 3.674989 4.384113 1.423467 1.414101 4.257309 4.323486 6.023788 3.191206 3.846660 2.972016 7.626517 7.208857 8.396024 9.275885 2.883298 7.169907 9.264972 7.721022 4.155709 4.857848 3.997027 2.419004 5.753854 1.399864 4.163191 3.405211 4.645120 1.574108 3.545399 0.000000 2.416754 5.070365 3.176018 3.857083 4.502882 4.231687 1.393907 1.400578 1.399293 6.517421 5.226518 5.214912 3.562246 4.386708 4.497693 5.755798 6.837651 4.758390 6.506955 5.646386 8.771400 9.364374 8.359441 2.905853 2.444884 6.028398 7.994428 7.378307 1.578329 4.291225 2.661949 4.640436 0.000000 4.496428 2.415706 4.382300 3.589277 3.865470 3.169643 4.706692 5.554660 6.487102 1.393809 1.400302 1.399322 7.237905 6.395414 8.674494 8.930174 5.087380 7.698445 9.420742 7.484854 4.763938 6.287217 4.769508 2.440151 5.798590 2.933212 6.435162 5.044596 4.596013 1.577264 3.516520 2.660743 5.198153 0.000000 2.761999 6.157794 3.982099 3.566033 6.835162 7.129760 4.620953 4.248180 3.343802 7.891141 6.026728 7.192585 1.412664 1.414017 2.423222 2.402670 9.665570 3.219119 3.849951 2.980720 10.730927 11.821654 10.866359 4.746267 1.409117 8.288536 10.318888 9.074843 2.508233 6.019834 3.556946 7.020970 3.510940 6.699630 0.000000 4.304920 7.094710 4.651169 4.643921 7.646843 8.268429 5.857367 4.981657 4.249530 9.115879 7.373726 8.591346 2.425026 2.447768 1.410259 1.409957 10.600802 2.454664 2.426114 2.450419 11.718797 12.750038 12.004452 5.956831 2.395781 9.329631 10.951422 9.728471 3.793291 7.156342 4.652625 8.063973 4.586554 7.997432 1.571652 0.000000 7.704369 4.039130 5.754565 6.606393 2.818640 3.147355 6.539756 6.431062 8.328720 4.115572 5.721132 4.579811 10.075593 9.582708 10.632603 11.589591 1.425087 9.123014 11.273239 9.769154 2.447266 2.429293 2.447325 4.877027 8.108473 1.448865 2.400165 2.473129 7.088848 3.762768 5.911116 2.477842 6.980655 4.376876 9.411096 10.341533 0.000000 5.098178 6.716288 4.306681 4.562276 7.373413 8.399104 6.557098 5.305982 5.219637 9.011065 7.505025 8.850734 3.864474 3.171761 2.414620 2.416737 10.430026 1.396235 1.398529 1.400978 11.324042 12.390042 11.880573 6.085703 2.939988 9.124479 10.411942 9.072437 4.328782 7.071670 4.694096 7.952923 5.239658 8.051534 2.672503 1.572908 10.042064 0.000000 8.779333 4.973030 7.095436 7.634469 4.323976 4.273713 7.739290 7.883198 9.663032 4.245767 6.239260 4.999181 11.304429 10.695429 12.038088 12.857199 2.413797 10.520102 12.615109 10.979705 1.399986 1.403539 1.395657 6.001898 9.414093 2.376427 3.271689 3.323885 8.330660 4.740426 7.113096 3.711664 8.305755 4.896376 10.658421 11.662825 1.568190 11.367940 0.000000 8.176359 4.083256 5.567092 6.713097 2.843392 4.136446 7.185303 6.585218 8.673090 4.910960 6.399018 5.712527 10.304585 9.683428 10.488430 11.480151 2.473018 8.662652 10.804948 9.408624 2.996339 2.969316 3.830045 5.339502 8.147122 2.489580 1.366704 1.242619 7.355387 4.277741 6.072101 3.169030 7.341886 5.198362 9.475525 10.201603 1.566784 9.680233 2.601277 0.000000 9.932901 6.030872 6.844563 8.417165 4.461903 6.100821 8.796360 7.693642 9.940675 7.281092 8.637572 8.054244 11.686575 11.160188 11.343020 12.556337 4.096977 9.311353 11.433348 10.390447 4.984408 4.244788 5.854399 7.239613 9.426368 4.870115 1.492411 2.793351 8.890534 6.402901 7.707093 5.287183 8.739995 7.516140 10.783417 11.223945 3.796043 10.505519 4.582880 2.422634 0.000000 10.715525 7.025944 7.682889 9.355650 5.213340 6.696122 9.373158 8.241690 10.496866 8.199717 9.567955 8.825118 12.410847 12.023081 11.988504 13.330290 4.461874 10.038850 12.178873 11.261136 5.724228 4.582962 6.346338 8.058279 10.184595 5.653933 2.059630 3.847816 9.647653 7.286933 8.556738 6.055037 9.353274 8.401004 11.561867 11.971969 4.455235 11.283627 5.158471 3.289614 1.097080 0.000000 10.438455 6.194575 7.308156 8.701975 5.074855 6.723421 9.513771 8.467984 10.689892 7.317080 8.815609 8.376670 12.254216 11.542665 11.944353 13.008721 4.710246 9.777220 11.824528 10.676890 4.759086 4.242232 5.997021 7.704761 9.963451 5.170792 2.132575 2.752692 9.444894 6.734461 8.150579 5.765104 9.446700 7.732312 11.281213 11.718407 4.133589 10.916156 4.638001 2.699086 1.101984 1.819662 0.000000 9.385124 5.675272 6.114882 7.834005 4.093524 6.003574 8.350532 7.029829 9.289040 7.311321 8.416386 8.027999 10.950817 10.431699 10.435089 11.676038 4.478815 8.342127 10.443135 9.504741 5.545801 5.098120 6.445760 6.819697 8.661739 4.993666 2.129729 2.811684 8.255898 6.134471 7.111910 5.142452 8.137233 7.400349 10.004674 10.341460 4.166092 9.567304 5.202875 2.726277 1.101919 1.818529 1.805264 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H3F23O5</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="2.510021"
                                 y3="-2.233515"
                                 z3="0.300709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.249818"
                                 y3="0.078107"
                                 z3="-1.698487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.997299"
                                 y3="1.045522"
                                 z3="-0.259471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.48187"
                                 y3="-0.653642"
                                 z3="-1.673931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.95749"
                                 y3="1.016206"
                                 z3="0.778229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.261282"
                                 y3="-1.062431"
                                 z3="1.617533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.034208"
                                 y3="-1.796832"
                                 z3="2.534253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.37705"
                                 y3="0.448801"
                                 z3="2.482147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="3.107193"
                                 y3="-0.963732"
                                 z3="2.888808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.780073"
                                 y3="-2.145335"
                                 z3="-2.14585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-0.605203"
                                 y3="-2.746893"
                                 z3="-1.980231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-2.029848"
                                 y3="-3.178138"
                                 z3="-0.26633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="5.172594"
                                 y3="-1.480852"
                                 z3="0.853679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="4.594679"
                                 y3="-1.150541"
                                 z3="-1.310269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="5.882326"
                                 y3="1.133724"
                                 z3="1.224888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="6.846329"
                                 y3="0.244907"
                                 z3="-0.647534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-4.795259"
                                 y3="0.394282"
                                 z3="1.785469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="4.145606"
                                 y3="2.648378"
                                 z3="-0.265176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="6.2335"
                                 y3="2.81656"
                                 z3="-1.123484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="4.674225"
                                 y3="1.552175"
                                 z3="-2.183782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.953775"
                                 y3="-0.133031"
                                 z3="-1.637284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-7.114122"
                                 y3="0.611329"
                                 z3="0.16626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="-6.172716"
                                 y3="-1.453035"
                                 z3="0.19715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-0.068467"
                                 y3="-1.016188"
                                 z3="0.05442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.395878"
                                 y3="-0.025146"
                                 z3="0.358263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-3.635501"
                                 y3="-0.363438"
                                 z3="-0.126623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-5.073877"
                                 y3="2.819838"
                                 z3="0.809544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.908846"
                                 y3="2.28127"
                                 z3="-1.146902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.255857"
                                 y3="-0.873074"
                                 z3="0.612668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.330101"
                                 y3="-0.857272"
                                 z3="-0.63774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.110248"
                                 y3="-0.360768"
                                 z3="-0.34091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.350724"
                                 y3="-0.305808"
                                 z3="0.42623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.927758"
                                 y3="-0.796618"
                                 z3="2.154624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.704548"
                                 y3="-2.254677"
                                 z3="-1.266081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.651087"
                                 y3="-0.523127"
                                 z3="-0.044325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.632915"
                                 y3="0.703075"
                                 z3="-0.094645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-4.69613"
                                 y3="0.491238"
                                 z3="0.367144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.154842"
                                 y3="1.947964"
                                 z3="-0.928754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-5.998628"
                                 y3="-0.138435"
                                 z3="-0.238027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-4.489089"
                                 y3="1.974975"
                                 z3="-0.091627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-4.992128"
                                 y3="4.27393"
                                 z3="0.483625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.54255"
                                 y3="4.765731"
                                 z3="1.29526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.459361"
                                 y3="4.460838"
                                 z3="-0.496747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.935578"
                                 y3="4.586195"
                                 z3="0.463122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 3 F 23 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">673.0993736000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1666918 0.0409641 0.0388746</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= 31878 NPrTT= 172861 LenC2= 20928 LenP2D= 61419.</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= 416 RedAO= T EigKep= 2.32D-03 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 369 371 372 373 373 MxSgAt= 44 MxSgA2= 44.</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">-3165.68099457023</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3164.77572504437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.905269525867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.12720659286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.351481548496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3165.56982184446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557384748408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.51044350168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.940621657226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.56490820807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054464706393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57611181196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011203603883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57764150538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001529693420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57767709360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035588228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57771590391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038810311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779347012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077566203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779128178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002188339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779407286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002791081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779781118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003738320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779830898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779831679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779831713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3166.57779831723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-3166.57779832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.154030762066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.996908791288e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.416130736658e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      544298 IEndB=      544298 NGot=  2818572288 MDV=  2818218103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818218103 LenY=  2818044606</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 2818571428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 520000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.73D+02 4.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 1.15D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 6.19D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 1.38D-03 3.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 6.62D-07 4.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 1.36D-10 6.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.10D-14 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 711 with 135 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 173.07 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">199.388 -4.876 167.655 -6.875 2.435 152.176</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">281.408 -8.416 279.118 -27.315 3.595 298.690</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">PT7239.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T22:46:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="164">-24.36344 -24.36113 -24.35770 -24.35658 -24.35641 -24.35572 -24.35559 -24.35474 -24.35463 -24.35457 -24.35430 -24.35398 -24.35383 -24.35379 -24.35137 -24.35071 -24.35068 -24.35035 -24.35000 -24.34991 -24.34960 -24.34509 -24.34010 -18.90807 -18.90750 -18.89941 -18.86715 -18.82333 -10.21528 -10.21352 -10.21234 -10.20794 -10.20667 -10.20640 -10.20279 -10.16752 -10.16689 -10.16552 -10.14541 -10.09509 -9.99081 -1.25214 -1.25043 -1.24971 -1.24271 -1.23192 -1.22813 -1.22292 -1.20970 -1.19967 -1.19672 -1.17819 -1.17160 -1.17065 -1.16992 -1.16890 -1.16775 -1.16732 -1.16280 -1.16238 -1.16207 -1.16041 -1.15804 -1.15772 -1.08489 -1.08288 -1.07910 -1.06955 -0.99690 -0.84822 -0.82657 -0.79916 -0.77700 -0.72514 -0.71808 -0.71525 -0.70670 -0.67430 -0.65547 -0.63941 -0.63126 -0.61873 -0.61670 -0.60857 -0.60044 -0.59812 -0.59381 -0.58987 -0.58725 -0.58438 -0.57878 -0.57532 -0.57141 -0.56679 -0.56321 -0.56049 -0.55895 -0.55672 -0.55356 -0.54954 -0.54849 -0.54556 -0.54304 -0.53507 -0.53011 -0.47920 -0.47626 -0.47353 -0.46755 -0.45455 -0.45068 -0.44320 -0.44251 -0.44008 -0.43986 -0.43926 -0.43828 -0.43755 -0.43646 -0.43590 -0.43403 -0.43362 -0.43207 -0.43120 -0.42863 -0.42502 -0.42144 -0.42108 -0.42009 -0.41879 -0.41818 -0.41770 -0.41590 -0.41455 -0.41327 -0.41151 -0.40894 -0.40624 -0.40540 -0.40492 -0.40354 -0.39847 -0.39757 -0.39724 -0.39649 -0.39509 -0.39416 -0.39403 -0.39294 -0.39193 -0.39013 -0.38855 -0.38732 -0.38636 -0.38558 -0.38343 -0.37630 -0.36685 -0.36276 -0.35344 -0.35248 -0.34555 -0.31195 -0.28803</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.12327 -0.10077 -0.09117 -0.08617 -0.07519 -0.07346 -0.05849 -0.04743 -0.01907 -0.01663 -0.01221 -0.00688 -0.00433 -0.00190 -0.00060 0.00345 0.00472 0.00701 0.00840 0.01033 0.01878 0.03133 0.04308 0.04672 0.05002 0.05226 0.05744 0.05909 0.07412 0.08696 0.09292 0.09419 0.10558 0.10904 0.11591 0.12275 0.12780 0.13812 0.14259 0.15086 0.15860 0.16215 0.18277 0.18799 0.19426 0.19836 0.20072 0.20856 0.21235 0.21752 0.21918 0.22914 0.23520 0.23869 0.24507 0.24963 0.25642 0.25946 0.26536 0.27861 0.28337 0.28732 0.29097 0.29782 0.30812 0.31380 0.32673 0.34693 0.35003 0.35369 0.36872 0.38377 0.38535 0.38924 0.40698 0.40957 0.41732 0.42023 0.43172 0.44390 0.45925 0.46477 0.46822 0.48904 0.50633 0.53151 0.55175 0.57740 0.58229 0.59910 0.60822 0.62681 0.64781 0.64944 0.66947 0.67522 0.68744 0.69725 0.69984 0.70143 0.70854 0.71540 0.72115 0.73037 0.73099 0.73313 0.73672 0.74866 0.75124 0.75659 0.76082 0.76819 0.76846 0.77639 0.78649 0.79293 0.79882 0.80335 0.81123 0.81640 0.82539 0.83391 0.84283 0.84928 0.85567 0.86354 0.87650 0.89088 0.89852 0.90940 0.91030 0.91787 0.92787 0.93409 0.93607 0.94892 0.94936 0.95595 0.96347 0.96982 0.97976 0.98551 0.99004 0.99579 0.99710 1.00742 1.01338 1.01535 1.02133 1.02345 1.02976 1.03280 1.04162 1.05025 1.05140 1.05697 1.05824 1.06723 1.07644 1.07796 1.08655 1.09455 1.09665 1.10085 1.10412 1.11040 1.11622 1.12688 1.13602 1.15424 1.15734 1.17372 1.18862 1.19287 1.20585 1.20962 1.21623 1.23587 1.24061 1.27901 1.29414 1.30688 1.31465 1.62075 1.68825 1.69934 1.70931 1.72609 1.79368 1.80124 1.80773 1.83555 1.84170 1.84881 1.85239 1.87463 1.88760 1.91241 1.93175 1.93751 1.96185 1.96746 1.98126 2.01931 2.07891 2.09520 2.11783 2.12613 2.14443 2.16764 2.19401 22.13620 22.16437 22.19424 22.23085 22.28759 22.32065 22.33380 22.37179 22.37843 22.40854 22.41261 22.43770 22.47172 41.44620 41.48569 41.49098 41.49666 41.50513 52.86247 52.86932 52.87486 52.88228 52.88575 52.88843 52.89163 52.89940 52.91556 52.92345 52.92655 52.92831 52.93256 52.93750 52.95187 52.95520 52.98012 52.98515 52.99187 53.00446 53.00857 53.01071 53.01289</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F O O O O O C C C C C C C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.105832 -0.100174 -0.111974 -0.114303 -0.133868 -0.109624 -0.112071 -0.123749 -0.118775 -0.111283 -0.119323 -0.121042 -0.121022 -0.115949 -0.122156 -0.124044 -0.120362 -0.122686 -0.123836 -0.128545 -0.123623 -0.128466 -0.116802 -0.266073 -0.271866 -0.251549 -0.216859 -0.169153 0.182512 0.188045 0.368508 0.359991 0.393454 0.389032 0.361833 0.200776 0.198069 0.394759 0.368919 0.219700 -0.488802 0.253876 0.256409 0.257928</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">F F F F F F F F F F F F F F F F F F F F F F F O O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.105832 -0.100174 -0.111974 -0.114303 -0.133868 -0.109624 -0.112071 -0.123749 -0.118775 -0.111283 -0.119323 -0.121042 -0.121022 -0.115949 -0.122156 -0.124044 -0.120362 -0.122686 -0.123836 -0.128545 -0.123623 -0.128466 -0.116802 -0.266073 -0.271866 -0.251549 -0.216859 -0.169153 0.182512 0.188045 0.368508 0.359991 0.393454 0.389032 0.361833 0.200776 0.198069 0.394759 0.368919 0.219700 0.279411</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">-9.95631720e-01 1.51894304e+00 2.90818211e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99388363e+02 -4.87615802e+00 1.67655366e+02 -6.87503623e+00 2.43497070e+00 1.52176004e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2934 -3.3667 -1.4995 -0.0006 -0.0005 0.0006 4.8463 6.1670 12.3142</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">1.6524 6.1622 12.2719 14.5604 20.4356 22.8055 24.6814 33.1018 37.2282 42.0898 45.6119 47.9695 55.7548 62.1749 64.6346 76.6859 83.2108 85.5154 101.1757 115.7306 134.9727 143.5329 149.8028 169.9749 176.3950 185.4764 188.8820 190.1641 197.6763 202.4142 207.2743 212.8783 220.8377 231.4480 238.2511 243.3849 248.6357 264.1402 272.2913 272.9487 279.7944 280.5305 292.2519 296.3349 301.5862 304.0688 312.9660 315.4321 324.0522 330.5891 333.1620 391.4182 406.2791 407.1275 438.0671 451.1514 459.5810 460.4232 465.6681 470.1586 477.0823 486.0321 495.0573 497.7046 505.4319 520.7043 529.9706 542.0270 551.4259 562.7882 571.9440 600.9458 628.9964 647.1376 649.4036 656.3892 679.0426 684.7004 705.3555 710.2303 736.6855 755.7983 866.6696 884.9921 891.7167 896.8642 956.9456 974.8087 979.8373 986.4044 992.3539 997.3756 1002.4977 1011.8431 1028.3440 1034.4858 1040.6857 1046.6953 1050.9953 1054.5384 1054.9171 1070.5556 1074.9866 1078.0526 1081.2220 1084.8387 1088.4382 1104.9785 1110.3581 1114.9425 1153.6521 1170.9768 1178.4278 1188.2354 1191.4299 1196.6908 1208.2598 1216.0779 1224.7364 1422.8570 1454.7261 1456.9878 1660.6372 3017.8027 3127.1476 3173.7599</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">7.0735 12.4051 17.3827 13.2539 15.6090 12.7782 16.0693 16.5776 17.7591 11.8064 18.1479 14.8061 13.6820 17.0371 14.1428 12.1086 2.1789 2.2715 4.3014 16.0912 16.5011 15.2189 14.9539 7.1162 12.1208 17.4818 16.4773 8.1175 15.8728 17.8129 18.4790 18.3250 18.3922 16.6319 17.8713 17.5004 11.3248 14.0996 18.0533 18.2560 18.0885 17.1734 13.9104 16.8978 14.1248 8.6724 18.4413 18.0599 11.6913 16.8935 18.3610 17.4832 17.6121 17.1770 15.7756 17.0738 17.6054 17.6642 16.5353 17.1151 17.0787 17.1111 17.3999 17.4597 16.9545 17.2447 16.0750 15.3663 16.8329 17.5071 16.6979 15.6324 16.0726 16.7224 14.8157 16.3450 15.6516 14.2533 16.8526 16.4512 12.6484 7.7144 10.6617 13.5135 13.1415 13.5847 11.6813 12.9646 12.9645 13.0870 12.8670 13.0744 13.0790 12.2804 12.7529 12.7138 13.2135 12.9702 13.0233 12.2284 13.1153 12.9679 12.4744 12.0504 12.9082 13.0664 13.0790 11.7187 10.7247 1.3009 1.4505 11.6008 12.3903 12.5680 11.9428 12.2875 10.9281 11.7629 12.2178 1.1764 1.0493 1.0495 10.7068 1.0292 1.1058 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0000 0.0003 0.0015 0.0017 0.0038 0.0039 0.0058 0.0107 0.0145 0.0123 0.0222 0.0201 0.0251 0.0388 0.0348 0.0420 0.0089 0.0098 0.0259 0.1270 0.1771 0.1847 0.1977 0.1211 0.2222 0.3543 0.3464 0.1730 0.3654 0.4300 0.4678 0.4893 0.5285 0.5249 0.5977 0.6108 0.4125 0.5796 0.7886 0.8013 0.8343 0.7963 0.7000 0.8743 0.7569 0.4724 1.0642 1.0587 0.7233 1.0878 1.2008 1.5782 1.7128 1.6775 1.7837 2.0475 2.1909 2.2063 2.1126 2.2290 2.2903 2.3815 2.5125 2.5482 2.5519 2.7548 2.6601 2.6599 3.0157 3.2670 3.2182 3.3262 3.7466 4.1261 3.6813 4.1491 4.2521 3.9370 4.9401 4.8893 4.0444 2.5964 4.7183 6.2359 6.1567 6.4381 6.3026 7.2585 7.3336 7.5024 7.4655 7.6628 7.7444 7.4078 7.9458 8.0163 8.4316 8.3721 8.4756 8.0121 8.5993 8.7566 8.4933 8.2515 8.8909 9.0602 9.1292 8.4302 7.7905 0.9528 1.1374 9.3720 10.1377 10.4549 9.9883 10.3676 9.3997 10.2492 10.7977 1.4032 1.3083 1.3126 17.3963 5.5225 6.3714 6.5623</array>
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                        inline="InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,40,37,36,30,29,39,38,34,33,35,32,31,17,15,16,2,1,21,22,23,18,19,20,10,11,12,7,8,9,13,14,5,6,3,4,28,27,26,25,24/E:(15,16)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32)(33,34)(35,36)/CRV:2.3,37.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFOOOOO1CCCCCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s25;s2s24;s3s4s24s29;s5s6s26s30;s7s8s9s29;s10s11s12s30;s13s14s25;s15s16s35;s17s26;s18s19s20s36;s21s22s23s37;s27s28s37;s27;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
