<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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="-0.8937"
                        y3="-2.8593"
                        z3="1.3806"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.3198"
                        y3="-1.3690"
                        z3="2.3982"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.2627"
                        y3="-2.8690"
                        z3="1.1294"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.2823"
                        y3="-1.3788"
                        z3="-2.3776"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.0620"
                        y3="-2.7712"
                        z3="-1.3759"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.0907"
                        y3="-2.9694"
                        z3="-1.1410"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.4251"
                        y3="1.4132"
                        z3="-0.3126"/>
                  <atom elementType="O" id="a8" x3="5.3713" y3="1.4691" z3="0.3030"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.0576"
                        y3="-0.1514"
                        z3="-1.9825"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.0187"
                        y3="-0.0765"
                        z3="1.9936"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.1285"
                        y3="2.7830"
                        z3="1.5334"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.0617"
                        y3="2.8114"
                        z3="-1.5609"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0147"
                        y3="-1.0940"
                        z3="0.0120"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2330"
                        y3="-0.2668"
                        z3="0.2572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2595"
                        y3="-0.2143"
                        z3="-0.2576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.1881"
                        y3="-2.0536"
                        z3="1.2403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.0824"
                        y3="-2.0671"
                        z3="-1.2294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3391"
                        y3="-0.3960"
                        z3="-0.5870"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3028"
                        y3="-0.3658"
                        z3="0.6016"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2544"
                        y3="0.6358"
                        z3="1.3374"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.2083"
                        y3="0.6299"
                        z3="-1.3362"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.4390"
                        y3="0.3933"
                        z3="-0.3143"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.3951"
                        y3="0.4304"
                        z3="0.3185"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.4599"
                        y3="1.2724"
                        z3="0.7376"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.4076"
                        y3="1.2955"
                        z3="-0.7451"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.3823"
                        y3="1.4217"
                        z3="1.5884"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.3287"
                        y3="1.4231"
                        z3="-1.5977"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.7072"
                        y3="0.4749"
                        z3="-1.0035"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.6624"
                        y3="0.5333"
                        z3="1.0065"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.7421"
                        y3="1.9401"
                        z3="0.7501"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.6834"
                        y3="1.9753"
                        z3="-0.7664"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.3835"
                        y3="-1.0702"
                        z3="-1.4312"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.3588"
                        y3="-1.0090"
                        z3="1.4638"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.3918"
                        y3="0.7632"
                        z3="1.9856"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.3388"
                        y3="0.7380"
                        z3="-1.9740"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.3996"
                        y3="2.1213"
                        z3="2.4160"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.3386"
                        y3="2.1131"
                        z3="-2.4336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 6 F 6 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1901191999998</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/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/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-32523.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=000070677.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000070677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 19 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 5 6 7 7 8 8 9 10 11 12 13 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 16 16 17 17 17 28 30 29 31 28 29 30 31 14 15 16 17 18 20 19 21 22 32 23 33 26 34 27 35 24 28 25 29 26 30 27 31 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3561 1.3516 1.3535 1.3535 1.3516 1.356 1.3686 1.3687 1.3686 1.3686 1.2139 1.2137 1.2138 1.2138 1.4929 1.5717 1.5718 1.5788 1.3974 1.4078 1.36 1.3706 1.381 1.0813 1.381 1.0771 1.3974 1.0865 1.3974 1.0837 1.371 1.4457 1.3711 1.4457 1.3811 1.4457 1.381 1.4458 1.0838 1.0839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">28 29 14 14 14 15 15 16 13 13 18 13 13 19 1 1 1 2 2 3 4 4 4 5 5 6 14 14 22 15 15 23 14 14 26 15 15 27 18 18 24 19 19 25 22 22 26 23 23 27 20 20 24 21 21 25 7 7 9 8 8 10 7 7 11 8 8 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">7 8 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">30 31 15 16 17 16 17 17 18 20 20 19 21 21 2 3 13 3 13 13 5 6 13 6 13 13 22 32 32 23 33 33 26 34 34 27 35 35 24 28 28 25 29 29 26 30 30 27 31 31 24 36 36 25 37 37 9 22 22 10 23 23 11 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">113.2106 113.2157 112.3122 108.374 115.8285 111.7868 104.1745 104.1047 119.7024 119.5829 120.7148 116.8213 116.708 126.4707 106.8597 106.4927 109.915 107.3363 111.8889 113.966 107.3376 106.4911 111.095 106.8594 111.7156 113.0024 117.2761 124.18 118.5439 114.3946 127.7409 117.8551 120.7072 121.3904 117.885 117.8335 123.6779 118.4576 122.0132 129.5537 108.4331 122.0063 129.5557 108.438 122.0099 108.4389 129.5513 122.0122 108.4307 129.5571 117.2789 120.8678 121.8524 117.2827 120.8605 121.8552 127.5498 104.9623 127.4879 127.5537 104.9572 127.489 127.5536 104.9552 127.4911 127.5578 104.9584 127.4837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">30 30 28 28 31 31 29 29 15 15 16 16 17 17 14 14 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 20 20 13 13 18 18 13 13 21 21 13 13 19 19 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 18 18 28 28 18 18 24 24 19 19 29 29 19 19 25 25 22 22 30 30 22 22 26 26 23 23 31 31 23 23 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">28 28 30 30 29 29 31 31 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 27 27 27 27 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">9 22 11 24 10 23 12 25 18 20 18 20 18 20 19 21 19 21 19 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 32 22 32 26 34 26 34 23 33 23 33 27 35 27 35 24 28 24 28 25 29 25 29 24 36 24 36 25 37 25 37 26 30 26 30 7 9 7 9 27 31 27 31 8 10 8 10 20 36 20 36 7 11 7 11 21 37 21 37 8 12 8 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-179.9126 0.0058 -179.9275 0.0005 -179.911 0.0152 -179.9325 -0.0133 119.9941 -59.9937 -116.0157 63.9966 0.4754 -179.5124 119.9913 -60.0053 -2.0797 177.9237 -113.8961 66.1073 59.9983 -58.5566 179.4363 -175.6977 65.7474 -56.2596 -63.8375 177.6076 55.6005 60.0093 179.8403 -59.6146 -63.8589 55.9721 176.5172 178.872 -61.297 59.2481 -179.9953 0.02 -0.0077 -179.9924 179.9906 1.5394 0.003 -178.4482 -179.9962 -1.1508 0.0 178.8454 -179.9983 2.0602 0.0055 -177.9361 0.0119 -179.9901 179.9975 -0.0045 -0.0033 -179.9917 -178.9706 1.0411 -0.0019 -179.6641 178.5023 -1.1599 -0.0074 -179.5558 178.0442 -1.5042 -0.0115 -179.9909 179.9902 0.0107 179.9916 -0.0899 -0.0102 179.9083 0.001 -179.9873 179.9915 0.0033 179.9787 -0.095 -0.0109 179.9154 0.0061 179.6647 179.9808 -0.3606 -0.0071 179.921 -179.9845 -0.0564 0.0046 179.5482 179.9901 -0.4663 0.0057 179.925 -179.9814 -0.0621</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 19701 NPrTT= 105780 LenC2= 15926 LenP2D= 50274.</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= 322 RedAO= T EigKep= 2.89D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 10 out of a maximum of 220</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="105">0.00320 0.00540 0.00917 0.01235 0.01605 0.01629 0.01638 0.01656 0.01658 0.01788 0.01834 0.01856 0.02040 0.02044 0.02062 0.02079 0.02104 0.02119 0.02185 0.02192 0.02227 0.02232 0.02238 0.02253 0.02296 0.02334 0.02482 0.02506 0.05545 0.05714 0.07296 0.08098 0.08309 0.08713 0.09495 0.14784 0.15868 0.15957 0.15982 0.16002 0.16021 0.16123 0.17592 0.21755 0.22480 0.22552 0.23198 0.23324 0.23799 0.24552 0.24696 0.24730 0.24953 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25053 0.25118 0.25193 0.25415 0.25635 0.26510 0.27122 0.30181 0.32233 0.35095 0.35260 0.35529 0.35558 0.35722 0.36372 0.36382 0.36643 0.36915 0.38321 0.38738 0.39662 0.41532 0.42870 0.43765 0.44486 0.45737 0.46204 0.47677 0.48000 0.48155 0.48952 0.49008 0.49951 0.50387 0.50868 0.51793 0.52066 0.53200 0.54013 0.54320 0.54698 0.54836 0.96055 0.98123 0.98173 0.98188</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77507446D-06.</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">0.00151237 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000124 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">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 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.64929 2.67236 2.66256 2.67268 2.64884 2.66272 2.75503 2.75302 2.75507 2.75300 2.32959 2.32957 2.33025 2.33025 2.94092 2.93988 2.96989 2.96911 2.68076 2.69397 2.68118 2.69350 2.65063 2.06375 2.65044 2.06405 2.66904 2.06705 2.66919 2.06711 2.66311 2.81949 2.66329 2.81950 2.65231 2.81965 2.65226 2.81966 2.06673 2.06672 1.90378 1.90381 1.95004 1.85112 1.96175 1.96142 1.85073 1.88997 2.14034 2.04836 2.09288 2.13845 2.05007 2.09298 1.86146 1.86342 1.95488 1.86239 1.93132 1.98351 1.86082 1.86309 1.93052 1.86356 1.95555 1.98345 2.05334 2.14476 2.08508 2.05335 2.14428 2.08554 2.12585 2.08256 2.07476 2.12577 2.08242 2.07498 2.13263 2.25142 1.89913 2.13246 2.25154 1.89918 2.11027 1.90095 2.27196 2.11036 1.90085 2.27196 2.05120 2.11645 2.11553 2.05122 2.11643 2.11553 2.13169 1.86078 2.29071 2.13168 1.86073 2.29077 2.13301 1.86015 2.29002 2.13304 1.86021 2.28994 -3.13946 0.00020 3.14025 -0.00046 -3.13969 0.00003 3.14050 -0.00054 2.42871 -0.77378 -1.71173 1.36897 0.35044 -2.85205 2.43227 -0.77176 0.35374 -2.85029 -1.70801 1.37114 0.82816 -1.24639 2.94186 2.96370 0.88914 -1.20579 -1.28105 2.92758 0.83264 0.89086 2.96451 -1.20435 -1.24461 0.82903 2.94336 2.92996 -1.27959 0.83474 3.10119 -0.03425 0.02199 -3.11345 -3.09458 0.04244 -0.01214 3.12487 3.10045 -0.03484 0.02278 -3.11251 -3.09397 0.04261 -0.01311 3.12347 -0.01694 3.13116 3.11872 -0.01637 -0.01687 3.13125 3.11864 -0.01643 -0.00376 3.13530 -3.14080 -0.00174 -0.00350 3.13551 -3.14010 -0.00109 0.00120 -3.13669 3.13746 -0.00044 3.13593 -0.00783 0.00015 3.13958 0.00043 -3.13710 3.13666 -0.00086 3.13628 -0.00742 0.00052 3.14001 0.00925 -3.12981 -3.13691 0.00721 0.00056 -3.14004 -3.13689 0.00570 0.00985 -3.12916 -3.13678 0.00739 0.00087 -3.14010 -3.13615 0.00606</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">-0.00029 -0.00021 0.00013 -0.00024 -0.00015 0.00007 0.00002 -0.00015 0.00002 -0.00016 -0.00014 -0.00014 -0.00008 -0.00008 -0.00021 0.00016 -0.00017 0.00001 -0.00005 -0.00014 -0.00002 -0.00005 -0.00009 0.00003 -0.00003 -0.00009 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00011 -0.00009 -0.00011 -0.00005 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00009 0.00001 -0.00003 -0.00028 0.00020 0.00007 0.00029 -0.00027 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00005 -0.00012 0.00010 0.00002 -0.00007 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00007 -0.00006 -0.00006 0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00006 0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00007 -0.00001 0.00001 -0.00004 0.00003 0.00005 0.00000 -0.00001 0.00007 0.00005 -0.00002 0.00006 0.00005 -0.00011 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="210">-0.00002 0.00003 -0.00015 0.00002 -0.00001 -0.00015 -0.00009 -0.00004 -0.00009 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00007 0.00000 0.00003 -0.00009 -0.00012 -0.00002 -0.00012 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00008 -0.00007 -0.00008 -0.00007 0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 -0.00003 -0.00027 -0.00002 0.00000 0.00012 -0.00015 0.00002 0.00012 -0.00016 0.00003 0.00008 -0.00003 -0.00005 -0.00008 -0.00006 0.00014 0.00007 0.00006 -0.00006 -0.00011 0.00007 0.00003 0.00001 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00009 0.00004 0.00005 -0.00006 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00007 0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00005 0.00005 -0.00001 -0.00008 0.00005 0.00008 -0.00030 -0.00045 -0.00023 -0.00038 -0.00025 -0.00040 0.00255 0.00177 0.00247 0.00169 0.00233 0.00156 -0.00084 -0.00084 -0.00091 -0.00063 -0.00062 -0.00070 -0.00057 -0.00057 -0.00064 -0.00062 -0.00059 -0.00047 -0.00070 -0.00067 -0.00055 -0.00074 -0.00071 -0.00058 -0.00017 -0.00003 -0.00002 0.00012 0.00018 0.00014 0.00003 -0.00002 -0.00040 -0.00028 0.00039 0.00052 0.00037 0.00021 -0.00039 -0.00055 -0.00001 -0.00001 -0.00014 -0.00014 -0.00017 -0.00017 -0.00029 -0.00029 -0.00002 -0.00003 0.00003 0.00002 0.00014 0.00004 0.00030 0.00020 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00007 -0.00001 -0.00007 -0.00001 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00006 0.00009 0.00019 0.00001 0.00011 -0.00004 -0.00001 0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">-0.00056 -0.00058 0.00034 -0.00061 -0.00036 0.00025 -0.00005 -0.00046 -0.00005 -0.00049 -0.00010 -0.00010 -0.00003 -0.00003 -0.00055 0.00066 -0.00068 0.00040 0.00007 -0.00029 0.00001 -0.00016 -0.00022 0.00003 -0.00006 -0.00026 0.00000 -0.00003 -0.00006 -0.00009 -0.00006 -0.00020 -0.00013 -0.00020 -0.00016 -0.00015 -0.00019 -0.00015 -0.00008 -0.00009 0.00015 0.00011 0.00011 -0.00053 -0.00003 0.00054 0.00051 -0.00062 -0.00082 0.00077 0.00005 0.00093 -0.00078 -0.00001 0.00003 0.00014 -0.00009 0.00031 -0.00021 -0.00014 0.00048 -0.00079 0.00071 -0.00015 -0.00018 -0.00010 0.00006 -0.00023 0.00017 0.00000 0.00045 -0.00045 -0.00011 0.00021 -0.00010 -0.00001 0.00022 -0.00022 -0.00013 0.00013 0.00000 -0.00001 0.00008 -0.00006 0.00007 -0.00001 -0.00006 0.00002 0.00006 -0.00008 0.00005 -0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00015 -0.00012 -0.00004 0.00014 -0.00006 -0.00008 0.00028 -0.00002 -0.00026 0.00028 -0.00005 -0.00023 0.00057 -0.00074 -0.00013 0.00056 0.00041 -0.00084 -0.00077 0.00100 0.00019 0.00008 0.00058 0.00047 -0.00052 -0.00063 -0.00304 -0.00045 -0.00281 -0.00022 -0.00268 -0.00009 -0.00150 -0.00134 -0.00149 -0.00139 -0.00123 -0.00138 -0.00084 -0.00068 -0.00083 0.00003 0.00100 0.00060 -0.00042 0.00055 0.00014 -0.00102 -0.00005 -0.00046 0.00025 0.00020 0.00034 0.00029 -0.00029 -0.00039 -0.00043 -0.00053 0.00127 0.00113 -0.00136 -0.00150 -0.00124 -0.00080 0.00132 0.00176 -0.00003 0.00009 0.00002 0.00014 0.00043 0.00037 0.00057 0.00052 0.00019 0.00025 0.00029 0.00035 -0.00028 -0.00004 -0.00072 -0.00048 -0.00021 -0.00021 -0.00031 -0.00031 0.00053 -0.00094 0.00064 -0.00083 0.00061 0.00023 0.00066 0.00028 0.00039 -0.00102 0.00034 -0.00107 0.00013 0.00007 0.00012 0.00006 -0.00015 0.00062 -0.00014 0.00063 -0.00068 -0.00091 -0.00020 -0.00044 -0.00079 0.00120 -0.00121 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">-0.00058 -0.00055 0.00019 -0.00059 -0.00037 0.00010 -0.00014 -0.00050 -0.00014 -0.00052 -0.00015 -0.00015 -0.00008 -0.00008 -0.00062 0.00066 -0.00066 0.00031 -0.00005 -0.00030 -0.00011 -0.00017 -0.00021 0.00005 -0.00006 -0.00024 -0.00002 -0.00005 -0.00007 -0.00012 -0.00013 -0.00027 -0.00021 -0.00028 -0.00014 -0.00022 -0.00019 -0.00023 -0.00010 -0.00009 0.00014 0.00011 0.00030 -0.00056 -0.00030 0.00052 0.00051 -0.00050 -0.00098 0.00079 0.00017 0.00077 -0.00075 0.00007 0.00000 0.00009 -0.00017 0.00025 -0.00007 -0.00007 0.00054 -0.00085 0.00060 -0.00008 -0.00014 -0.00009 0.00000 -0.00023 0.00023 -0.00006 0.00045 -0.00039 -0.00020 0.00025 -0.00005 -0.00007 0.00027 -0.00020 -0.00012 0.00010 0.00002 0.00003 0.00003 -0.00006 0.00009 -0.00002 -0.00006 0.00000 0.00006 -0.00006 0.00006 -0.00008 0.00002 0.00004 -0.00004 0.00000 0.00021 -0.00012 -0.00010 0.00020 -0.00006 -0.00014 0.00032 -0.00001 -0.00030 0.00031 -0.00005 -0.00027 0.00058 -0.00078 -0.00007 0.00061 0.00040 -0.00092 -0.00072 0.00108 -0.00011 -0.00037 0.00034 0.00009 -0.00077 -0.00102 -0.00049 0.00133 -0.00035 0.00147 -0.00035 0.00147 -0.00234 -0.00218 -0.00240 -0.00202 -0.00186 -0.00208 -0.00141 -0.00125 -0.00147 -0.00059 0.00041 0.00013 -0.00112 -0.00013 -0.00041 -0.00176 -0.00076 -0.00104 0.00008 0.00017 0.00032 0.00041 -0.00010 -0.00026 -0.00039 -0.00055 0.00087 0.00085 -0.00096 -0.00099 -0.00087 -0.00059 0.00093 0.00120 -0.00004 0.00008 -0.00013 -0.00001 0.00026 0.00020 0.00028 0.00022 0.00017 0.00022 0.00032 0.00037 -0.00014 0.00000 -0.00041 -0.00028 -0.00019 -0.00019 -0.00029 -0.00029 0.00055 -0.00097 0.00066 -0.00087 0.00054 0.00022 0.00059 0.00027 0.00045 -0.00104 0.00039 -0.00109 0.00012 0.00007 0.00013 0.00008 -0.00019 0.00058 -0.00019 0.00057 -0.00058 -0.00072 -0.00020 -0.00033 -0.00083 0.00118 -0.00118 0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.64871 2.67180 2.66274 2.67209 2.64847 2.66282 2.75489 2.75252 2.75493 2.75248 2.32944 2.32942 2.33016 2.33017 2.94030 2.94054 2.96923 2.96942 2.68071 2.69367 2.68106 2.69333 2.65042 2.06379 2.65038 2.06380 2.66902 2.06700 2.66912 2.06700 2.66298 2.81923 2.66308 2.81922 2.65217 2.81943 2.65207 2.81943 2.06663 2.06663 1.90391 1.90392 1.95035 1.85056 1.96144 1.96194 1.85124 1.88947 2.13936 2.04915 2.09305 2.13923 2.04932 2.09305 1.86146 1.86351 1.95471 1.86264 1.93125 1.98344 1.86137 1.86224 1.93112 1.86348 1.95541 1.98336 2.05334 2.14453 2.08531 2.05329 2.14473 2.08514 2.12565 2.08281 2.07472 2.12570 2.08269 2.07478 2.13250 2.25152 1.89915 2.13248 2.25157 1.89912 2.11036 1.90092 2.27190 2.11037 1.90091 2.27190 2.05126 2.11638 2.11555 2.05127 2.11639 2.11553 2.13191 1.86066 2.29061 2.13188 1.86067 2.29063 2.13333 1.86014 2.28972 2.13336 1.86015 2.28967 -3.13889 -0.00058 3.14018 0.00015 -3.13929 -0.00089 3.13979 0.00054 2.42859 -0.77415 -1.71138 1.36906 0.34967 -2.85307 2.43178 -0.77043 0.35339 -2.84882 -1.70836 1.37262 0.82582 -1.24857 2.93946 2.96168 0.88728 -1.20787 -1.28246 2.92633 0.83117 0.89027 2.96491 -1.20422 -1.24574 0.82890 2.94295 2.92820 -1.28035 0.83370 3.10127 -0.03408 0.02231 -3.11303 -3.09468 0.04218 -0.01254 3.12432 3.10132 -0.03399 0.02182 -3.11350 -3.09484 0.04202 -0.01219 3.12467 -0.01697 3.13124 3.11859 -0.01638 -0.01661 3.13144 3.11892 -0.01621 -0.00360 3.13551 -3.14048 -0.00137 -0.00364 3.13551 -3.14051 -0.00137 0.00102 -3.13689 3.13717 -0.00073 3.13648 -0.00880 0.00081 3.13871 0.00096 -3.13688 3.13725 -0.00059 3.13673 -0.00846 0.00091 3.13892 0.00937 -3.12973 -3.13679 0.00729 0.00037 -3.13946 -3.13708 0.00627 0.00927 -3.12988 -3.13698 0.00706 0.00004 -3.13892 -3.13734 0.00689</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">0.000292 0.000068 0.007340 0.001513</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">-1.986582e-06</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 5 6 7 7 8 8 9 10 11 12 13 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 16 16 17 17 17 28 30 29 31 28 29 30 31 14 15 16 17 18 20 19 21 22 32 23 33 26 34 27 35 24 28 25 29 26 30 27 31 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4019 1.4141 1.409 1.4143 1.4017 1.409 1.4579 1.4568 1.4579 1.4568 1.2328 1.2328 1.2331 1.2331 1.5563 1.5557 1.5716 1.5712 1.4186 1.4256 1.4188 1.4253 1.4027 1.0921 1.4026 1.0922 1.4124 1.0938 1.4125 1.0939 1.4093 1.492 1.4094 1.492 1.4035 1.4921 1.4035 1.4921 1.0937 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">28 29 14 14 14 15 15 16 13 13 18 13 13 19 1 1 1 2 2 3 4 4 4 5 5 6 14 14 22 15 15 23 14 14 26 15 15 27 18 18 24 19 19 25 22 22 26 23 23 27 20 20 24 21 21 25 7 7 9 8 8 10 7 7 11 8 8 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">7 8 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">30 31 15 16 17 16 17 17 18 20 20 19 21 21 2 3 13 3 13 13 5 6 13 6 13 13 22 32 32 23 33 33 26 34 34 27 35 35 24 28 28 25 29 29 26 30 30 27 31 31 24 36 36 25 37 37 9 22 22 10 23 23 11 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">109.0784 109.0804 111.7292 106.0612 112.3999 112.3809 106.0393 108.2871 122.6326 117.3624 119.9132 122.5243 117.4602 119.9192 106.654 106.7663 112.0065 106.7072 110.6566 113.6466 106.6174 106.7473 110.6104 106.7739 112.0447 113.6433 117.6474 122.8855 119.4662 117.6486 122.858 119.4924 121.8024 119.3219 118.8752 121.7975 119.3141 118.8877 122.1905 128.9968 108.8119 122.1807 129.0035 108.8149 120.9097 108.9162 130.1737 120.9149 108.9107 130.1739 117.5249 121.2639 121.211 117.5265 121.2624 121.2109 122.1369 106.6147 131.2483 122.1363 106.612 131.2515 122.2126 106.5788 131.2087 122.2144 106.5819 131.2037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-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 =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">30 30 28 28 31 31 29 29 15 15 16 16 17 17 14 14 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 20 20 13 13 18 18 13 13 21 21 13 13 19 19 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 18 18 28 28 18 18 24 24 19 19 29 29 19 19 25 25 22 22 30 30 22 22 26 26 23 23 31 31 23 23 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">28 28 30 30 29 29 31 31 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 27 27 27 27 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">9 22 11 24 10 23 12 25 18 20 18 20 18 20 19 21 19 21 19 21 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 32 22 32 26 34 26 34 23 33 23 33 27 35 27 35 24 28 24 28 25 29 25 29 24 36 24 36 25 37 25 37 26 30 26 30 7 9 7 9 27 31 27 31 8 10 8 10 20 36 20 36 7 11 7 11 21 37 21 37 8 12 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-179.8781 0.0116 179.9231 -0.0263 -179.891 0.0018 179.9375 -0.0307 139.1547 -44.3342 -98.0748 78.4363 20.0788 -163.4102 139.3587 -44.2187 20.2678 -163.3096 -97.8618 78.5608 47.4503 -71.4129 168.5561 169.8073 50.9441 -69.0868 -73.399 167.7378 47.7068 51.0427 169.8537 -69.0041 -71.3111 47.4999 168.6421 167.8742 -73.3149 47.8273 177.6851 -1.9623 1.26 -178.3874 -177.3062 2.4315 -0.6958 179.0419 177.6425 -1.9962 1.305 -178.3337 -177.2713 2.4415 -0.7513 178.9615 -0.9704 179.4021 178.6895 -0.938 -0.9666 179.4072 178.6847 -0.9415 -0.2155 179.6392 -179.9544 -0.0997 -0.2005 179.6518 -179.9145 -0.0623 0.069 -179.7193 179.7632 -0.0252 179.6757 -0.4486 0.0087 179.8844 0.0244 -179.7424 179.7175 -0.0493 179.6957 -0.4251 0.0299 179.9091 0.5301 -179.3247 -179.732 0.4132 0.032 -179.9111 -179.7303 0.3266 0.5644 -179.2879 -179.7243 0.4234 0.0498 -179.9144 -179.6884</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.8937"
                                 y3="-2.8593"
                                 z3="1.3806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.3198"
                                 y3="-1.3690"
                                 z3="2.3982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.2627"
                                 y3="-2.8690"
                                 z3="1.1294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.2823"
                                 y3="-1.3788"
                                 z3="-2.3776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.0620"
                                 y3="-2.7712"
                                 z3="-1.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.0907"
                                 y3="-2.9694"
                                 z3="-1.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.4251"
                                 y3="1.4132"
                                 z3="-0.3126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.3713" y3="1.4691" z3="0.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.0576"
                                 y3="-0.1514"
                                 z3="-1.9825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.0187"
                                 y3="-0.0765"
                                 z3="1.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.1285"
                                 y3="2.7830"
                                 z3="1.5334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.0617"
                                 y3="2.8114"
                                 z3="-1.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0147"
                                 y3="-1.0940"
                                 z3="0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.2330"
                                 y3="-0.2668"
                                 z3="0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2595"
                                 y3="-0.2143"
                                 z3="-0.2576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.1881"
                                 y3="-2.0536"
                                 z3="1.2403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.0824"
                                 y3="-2.0671"
                                 z3="-1.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.3391"
                                 y3="-0.3960"
                                 z3="-0.5870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3028"
                                 y3="-0.3658"
                                 z3="0.6016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.2544"
                                 y3="0.6358"
                                 z3="1.3374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.2083"
                                 y3="0.6299"
                                 z3="-1.3362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4390"
                                 y3="0.3933"
                                 z3="-0.3143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.3951"
                                 y3="0.4304"
                                 z3="0.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.4599"
                                 y3="1.2724"
                                 z3="0.7376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.4076"
                                 y3="1.2955"
                                 z3="-0.7451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.3823"
                                 y3="1.4217"
                                 z3="1.5884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.3287"
                                 y3="1.4231"
                                 z3="-1.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.7072"
                                 y3="0.4749"
                                 z3="-1.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.6624"
                                 y3="0.5333"
                                 z3="1.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.7421"
                                 y3="1.9401"
                                 z3="0.7501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.6834"
                                 y3="1.9753"
                                 z3="-0.7664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.3835"
                                 y3="-1.0702"
                                 z3="-1.4312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.3588"
                                 y3="-1.0090"
                                 z3="1.4638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.3918"
                                 y3="0.7632"
                                 z3="1.9856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.3388"
                                 y3="0.7380"
                                 z3="-1.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.3996"
                                 y3="2.1213"
                                 z3="2.4160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.3386"
                                 y3="2.1131"
                                 z3="-2.4336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 6 F 6 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1901191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2394918 0.0932051 0.0843820</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <matrix cols="322"
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                             rows="322">1.13098 0.86122 1.03119 0.89965 1.22156 1.29989 1.41456 0.35887 0.40853 0.47533 1.13096 0.86124 1.02771 0.90682 1.40980 1.34735 1.18474 0.48676 0.43820 0.33279 1.13097 0.86122 1.03033 0.90300 1.22308 1.29531 1.41943 0.35676 0.40659 0.47950 1.13096 0.86124 1.02751 0.90734 1.40558 1.34675 1.18957 0.48504 0.43892 0.33669 1.13098 0.86121 1.03141 0.89948 1.19793 1.32512 1.41350 0.34103 0.42340 0.47284 1.13098 0.86122 1.03033 0.90304 1.24406 1.27191 1.42054 0.37481 0.39145 0.48211 1.13225 0.85935 0.95211 0.84730 1.24764 1.13674 1.09885 0.37597 0.29063 0.22584 1.13225 0.85935 0.95201 0.84748 1.24772 1.13980 1.09594 0.37662 0.29470 0.22091 1.13252 0.85910 0.98171 0.85321 1.27040 1.06807 1.04136 0.39592 0.31242 0.23332 1.13252 0.85910 0.98148 0.85461 1.26802 1.06949 1.04238 0.39504 0.31522 0.23175 1.13253 0.85910 0.98258 0.84664 1.26794 1.02787 1.08419 0.39110 0.26026 0.29274 1.13253 0.85910 0.98248 0.84733 1.26692 1.02820 1.08484 0.39161 0.26155 0.29078 1.17425 0.81357 0.71191 0.71646 0.92398 0.86767 0.83104 0.10041 0.09289 0.13317 1.17428 0.81377 0.74869 0.40176 0.88650 0.85030 0.89153 -0.22869 0.00495 -0.10555 1.17431 0.81373 0.75209 0.36576 0.87486 0.84968 0.90521 -0.19908 0.02944 -0.13317 1.17465 0.81374 0.81053 0.26793 0.72478 0.79528 0.84159 0.07174 0.08494 0.09179 1.17466 0.81375 0.81065 0.26342 0.72388 0.79283 0.84232 0.07063 0.08351 0.09298 1.17430 0.81378 0.75241 0.58800 0.89822 0.85545 0.89536 0.14005 0.17070 0.22080 1.17425 0.81377 0.75280 0.57457 0.90707 0.85904 0.90886 0.13165 0.15270 0.21517 1.17435 0.81392 0.75523 0.56425 0.93645 0.82585 0.86712 0.17999 0.08771 0.15006 1.17430 0.81392 0.75448 0.55230 0.94022 0.83417 0.87897 0.18223 0.07591 0.13868 1.17419 0.81364 0.75545 0.43972 0.91911 0.87769 0.88754 0.08125 0.01645 -0.03267 1.17420 0.81362 0.75531 0.44844 0.91842 0.87490 0.88839 0.10481 0.02908 -0.03365 1.17421 0.81368 0.75775 0.44983 0.91668 0.86302 0.90067 0.01040 0.05504 -0.03709 1.17420 0.81368 0.75737 0.44618 0.91682 0.86332 0.90297 0.01074 0.06218 -0.03826 1.17434 0.81393 0.75367 0.57721 0.89885 0.84788 0.88707 0.07483 0.17668 0.17239 1.17434 0.81392 0.75382 0.58267 0.89857 0.84461 0.88871 0.07913 0.17668 0.17733 1.17442 0.81381 0.80419 0.15782 0.88802 0.78973 0.84877 0.15422 0.12449 0.09651 1.17442 0.81380 0.80462 0.15308 0.88859 0.78860 0.84952 0.15306 0.12543 0.09576 1.17443 0.81383 0.80476 0.15494 0.89151 0.83217 0.80165 0.15261 0.10504 0.10979 1.17443 0.81383 0.80482 0.15336 0.89001 0.83250 0.80266 0.15308 0.10578 0.10906 0.51396 0.18707 0.51399 0.18432 0.51532 0.20980 0.51469 0.19703 0.51342 0.19975 0.51385 0.19873</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0676 0.2113 0.0257</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2233</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.3411 -185.8558 -177.0703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4565 -9.3876 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-37.9187 14.5666 23.3521 -0.4565 -9.3876 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.6703 -28.6307 -0.1805 0.2453 -138.4742 0.9387 -0.0474 5.1242 0.5274 43.3176</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13740.9337 -3029.1114 -1776.6283 -1.1045 -283.7568 -5.3242 2.8541 -83.3798 -0.1278 -2765.3111 -2472.3688 -791.2027 -4.6165 154.1920 -5.0635</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.179062"
                                 y3="-2.658738"
                                 z3="1.528046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.360871"
                                 y3="-1.275424"
                                 z3="2.431748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.01699"
                                 y3="-3.064028"
                                 z3="1.206589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.339783"
                                 y3="-1.298018"
                                 z3="-2.420409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.223654"
                                 y3="-2.646926"
                                 z3="-1.506583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.964696"
                                 y3="-3.090717"
                                 z3="-1.183513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.754127"
                                 y3="1.222239"
                                 z3="-0.26592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.72544"
                                 y3="1.32519"
                                 z3="0.25792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.486164"
                                 y3="-0.684042"
                                 z3="-1.626634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.492643"
                                 y3="-0.579988"
                                 z3="1.626636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.295973"
                                 y3="2.9847"
                                 z3="1.23141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.2348"
                                 y3="3.072949"
                                 z3="-1.246352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.007405"
                                 y3="-1.122866"
                                 z3="0.004907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.28181"
                                 y3="-0.261586"
                                 z3="0.139403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.279163"
                                 y3="-0.237952"
                                 z3="-0.135859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.053767"
                                 y3="-2.038462"
                                 z3="1.281408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.020387"
                                 y3="-2.04807"
                                 z3="-1.264681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.495909"
                                 y3="-0.594559"
                                 z3="-0.514439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.499759"
                                 y3="-0.547009"
                                 z3="0.518107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.232134"
                                 y3="0.859398"
                                 z3="1.018734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.209229"
                                 y3="0.877312"
                                 z3="-1.020666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.607809"
                                 y3="0.227956"
                                 z3="-0.280812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.596923"
                                 y3="0.293518"
                                 z3="0.279583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.551287"
                                 y3="1.338892"
                                 z3="0.584422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.519979"
                                 y3="1.39955"
                                 z3="-0.5905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.363593"
                                 y3="1.671266"
                                 z3="1.254377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.326188"
                                 y3="1.707777"
                                 z3="-1.26111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.987696"
                                 y3="0.122043"
                                 z3="-0.838303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.97912"
                                 y3="0.214037"
                                 z3="0.835748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.89154"
                                 y3="1.993776"
                                 z3="0.618977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.848476"
                                 y3="2.077761"
                                 z3="-0.629155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.595334"
                                 y3="-1.456823"
                                 z3="-1.177214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.614392"
                                 y3="-1.40482"
                                 z3="1.184458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.295058"
                                 y3="1.09802"
                                 z3="1.530032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.267818"
                                 y3="1.096424"
                                 z3="-1.532803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.317131"
                                 y3="2.525798"
                                 z3="1.935347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.264275"
                                 y3="2.558024"
                                 z3="-1.946197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 6 F 6 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1901191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.258679 0.000000 2.256156 2.265085 0.000000 4.259841 4.902535 4.256141 0.000000 3.870679 4.258621 2.752814 2.258089 0.000000 2.754108 4.257056 3.104896 2.265877 2.256147 0.000000 6.261910 7.135050 8.147907 6.348908 8.074596 6.510163 0.000000 8.071992 6.345654 6.506513 7.130330 6.257576 8.144684 11.491974 0.000000 5.692324 7.141990 7.482146 5.243308 6.992066 5.141218 2.357382 11.545070 0.000000 6.988747 5.240889 5.135987 7.135218 5.684502 7.476491 11.546412 2.357388 11.451149 0.000000 6.991806 7.182574 8.743068 7.499418 9.039765 7.842354 2.357578 11.188084 4.654488 11.369145 0.000000 9.038094 7.496128 7.840237 7.180511 6.990992 8.742338 11.186728 2.357588 11.366559 4.654512 10.818700 0.000000 2.467096 2.457187 2.496279 2.456293 2.467107 2.495949 6.226405 6.225184 5.747503 5.745656 6.819255 6.818810 0.000000 2.772224 2.996851 3.778498 2.917917 3.830987 3.139212 4.729444 7.185642 4.579733 6.943087 5.276776 7.450210 1.556267 0.000000 3.830360 2.917570 3.139683 2.993977 2.772205 3.777665 7.184444 4.729467 6.941978 4.580043 7.448982 5.276582 1.555717 2.575832 0.000000 1.401942 1.414150 1.408965 3.795601 3.084113 2.867114 6.837984 6.673047 6.401719 5.641604 7.338554 7.704491 1.571598 2.499046 2.598476 0.000000 3.084601 3.795514 2.866269 1.414319 1.401707 1.409050 6.675943 6.834598 5.645024 6.395974 7.706559 7.337722 1.571186 2.598877 2.497918 2.547187 0.000000 3.188521 4.159902 4.626086 2.962507 4.362534 3.003844 3.738784 8.477768 3.191647 8.270513 4.868208 8.587792 2.610634 1.418597 3.810730 3.436680 2.967113 0.000000 4.360402 2.960989 3.001332 4.154743 3.183938 4.622598 8.477711 3.738695 8.270046 3.191751 8.588086 4.868044 2.608988 3.811187 1.418817 2.964783 3.432587 5.101482 0.000000 3.555207 3.015251 4.526270 4.156734 4.970153 4.530433 4.714914 7.014531 5.241846 6.903912 4.590962 7.200809 2.548269 1.425586 2.973865 3.181215 3.890460 2.462060 4.019408 0.000000 4.970263 4.156097 4.531201 3.015092 3.557608 4.527441 7.012627 4.715033 6.901689 5.242096 7.199347 4.590967 2.548900 2.974579 1.425338 3.890549 3.182665 4.018795 2.462109 3.181152 0.000000 4.183752 5.036721 5.868414 4.193622 5.754172 4.337570 2.365481 9.412954 2.484189 9.333240 3.568803 9.339057 3.869900 2.413815 4.911271 4.580864 4.360950 1.402653 6.208159 2.780534 4.916595 0.000000 5.751914 4.191112 4.334571 5.031958 4.179594 5.865327 9.412876 2.365460 9.332296 2.484214 9.339809 3.568803 3.868621 4.912212 2.413931 4.358410 4.577414 6.208200 1.402550 4.917962 2.780745 7.226791 0.000000 4.743303 5.054923 6.375104 5.127968 6.561943 5.425632 2.364148 9.282481 3.567181 9.303815 2.484192 9.140788 4.365819 2.812489 5.132104 4.988860 5.230482 2.461616 6.338469 2.407698 5.044985 1.409256 7.230673 0.000000 6.560406 5.125372 5.423837 5.052050 4.741971 6.373890 9.281478 2.364192 9.301911 3.567305 9.140738 2.484152 4.365234 5.133158 2.812360 5.228632 4.987464 6.338231 2.461493 5.046185 2.407767 7.230070 1.409351 7.168468 0.000000 4.497437 4.182331 5.818387 5.139698 6.256038 5.529620 3.742813 8.157521 4.857793 8.180903 3.213175 8.121202 3.871690 2.479786 4.341375 4.427916 5.066529 2.877530 5.395835 1.412394 4.309436 2.447043 6.194849 1.403542 6.172019 0.000000 6.255608 5.138012 5.529346 4.181648 4.498809 5.819063 8.155835 3.742825 8.178463 4.857920 8.120378 3.213088 3.871963 4.342520 2.479580 5.065827 4.428636 5.395451 2.877465 4.310347 1.412474 6.193802 2.447168 6.171449 1.403517 5.321941 0.000000 5.276176 6.422874 7.098512 5.111039 6.833348 5.159993 1.457899 10.836076 1.232765 10.789174 3.545921 10.647711 5.216496 3.851840 6.316371 5.880247 5.437401 2.612931 7.638682 4.254001 6.245443 1.492012 8.658796 2.359690 8.606623 3.696663 7.495747 0.000000 6.830471 5.108222 5.155746 6.417134 5.270214 7.094207 10.836639 1.457922 10.788515 1.232755 10.649445 3.545967 5.214936 6.317465 3.852012 5.434286 5.875714 7.638907 2.612914 6.247372 4.254208 8.659230 1.492014 8.607921 2.359813 7.497613 3.696772 10.106846 0.000000 6.021195 6.446831 7.799833 6.386882 7.965533 6.672417 1.456836 10.644136 3.545005 10.745738 1.233114 10.353107 5.838682 4.283317 6.605147 6.415124 6.604000 3.704479 7.816462 3.851996 6.415162 2.361293 8.663721 1.492094 8.518779 2.626454 7.464055 2.374089 10.032168 0.000000 7.963615 6.383696 6.669950 6.443796 6.019293 7.798298 10.643263 1.456822 10.743711 3.545021 10.353459 1.233116 5.837981 6.606333 4.283207 6.601725 6.413439 7.816294 3.704335 6.416679 3.852075 8.663249 2.361295 8.519080 1.492102 7.465043 2.626441 10.030895 2.374126 9.820021 0.000000 3.281594 4.668690 4.616764 2.580361 4.013664 2.308383 4.240967 8.890135 3.025899 8.604987 5.729053 9.046249 2.878053 2.210751 4.193066 3.660719 2.643402 1.092088 5.446270 3.470646 4.466251 2.160353 6.597727 3.439946 6.774966 3.968788 5.851762 2.886359 8.013498 4.517245 8.258570 0.000000 4.010070 2.578921 2.303292 4.661934 3.273940 4.610793 8.890284 4.241467 8.604695 3.026582 9.046766 5.729379 2.875278 4.192793 2.210804 2.639641 3.654329 5.445912 1.092247 4.466533 3.470617 6.597633 2.160675 6.775220 3.440211 5.852139 3.968895 8.013402 2.886908 8.258889 4.517598 5.720267 0.000000 3.859365 2.622322 4.375926 4.620496 5.054912 5.035599 5.748244 6.157619 6.331498 6.026817 5.353307 6.495227 2.711056 2.180838 2.652958 3.165598 4.217078 3.447960 3.397222 1.093836 2.969453 3.874337 4.166337 3.399298 4.375167 2.164124 3.877268 5.346250 5.392626 4.770749 5.663738 4.375806 3.853379 0.000000 5.056036 4.620821 5.037350 2.624953 3.863545 4.378727 6.155050 5.748449 6.023884 6.331762 6.493245 5.353467 2.712493 2.653641 2.180558 4.218188 3.169037 3.396274 3.447995 2.969239 1.093869 4.164397 3.874576 4.373442 3.399467 3.875969 2.164361 5.390007 5.346495 5.661658 4.770957 3.852682 4.375631 3.114127 0.000000 5.323580 4.676259 6.549321 6.124057 7.151301 6.565182 4.284599 8.302901 5.747482 8.410338 3.095096 8.213053 4.737385 3.473732 4.986134 5.184714 6.036180 3.971151 5.886692 2.189586 4.887815 3.443441 6.534574 2.181029 6.459117 1.093665 5.696219 4.539063 7.732311 2.939976 7.623866 5.062283 6.350867 2.508308 4.555561 0.000000 7.151332 6.122473 6.565306 4.677078 5.326129 6.551047 8.300748 4.284587 8.407283 5.747575 8.211978 3.094988 4.738061 4.987448 3.473507 6.035848 5.186545 5.886260 3.971080 4.888867 2.189640 6.533306 3.443550 6.458411 2.181003 5.696242 1.093662 7.729974 4.539150 7.622610 2.939958 6.350286 5.062383 4.556969 2.508587 6.004723 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2436096 0.0868139 0.0768690</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= 304 304 304 305 305 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 19701 NPrTT= 105780 LenC2= 15676 LenP2D= 49267.</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= 322 RedAO= T EigKep= 3.68D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 303 303 303 303 304 MxSgAt= 37 MxSgA2= 37.</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">-1775.41064841127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1775.05240877638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.358239634884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1775.84849382821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.796085051823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1775.95609782616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107603997959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.01154477974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055446953579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02035763420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008812854456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02097361814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000615983943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02105340140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079783260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02106116427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007762863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02112627381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065109549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113260890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006335086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02112629003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006318866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113426637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007976338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113446683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113446816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113446860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113446864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02113446865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1776.02113447</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">1.771656394986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.065919090354e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.869014332855e+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=      333540 IEndB=      333540 NGot=   939524096 MDV=   939311203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311203 LenY=   939207078</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">2.66126928e-02 8.31243591e-02 1.01077698e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036455619 -0.023906688 0.008048134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006201539 0.024343992 0.043515417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035798566 -0.028160035 -0.001789211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007278760 0.023344584 -0.043643687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038004741 -0.019173546 -0.006640021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033796049 -0.030814573 0.001534724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079903403 0.023291606 -0.021402443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079967922 0.024395195 0.021224196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023165797 -0.013581906 -0.031136108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023209033 -0.013188287 0.031543390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024480412 0.027819089 0.018366320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024191121 0.027661845 -0.018529407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033405638 -0.017395678 -0.006368926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003176712 -0.003526145 -0.007951098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066618705 -0.045735288 0.020736440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011649572 0.018437470 -0.032992887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005527680 0.022161985 0.034627203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005552404 -0.002885704 -0.006066356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037994834 0.007870065 0.017608265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004919325 0.008101024 0.005284975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007407530 0.029793194 -0.022602089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020326980 -0.014114832 -0.004894579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013927279 -0.013175132 0.007061123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015818810 0.005885454 0.017792145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015635404 0.005277207 -0.018116919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007814910 0.003698433 0.009229159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006872482 0.008127740 -0.014113689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026643601 -0.015807895 -0.002599842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026428563 -0.015154650 0.002094370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026078241 0.000290591 0.016829155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026124642 -0.000050811 -0.017110322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489872 -0.004595678 -0.004246486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663290 -0.005157154 0.004242237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372123 -0.001446177 0.000703069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005047253 -0.001984253 -0.000274870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366364 0.004574389 0.004870474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025604 0.004780567 -0.004831855</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079967922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022601405</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09293221362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09387039763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938184015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09387114940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000751765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09387114320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09387609985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004956650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09411349936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237399505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412013845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006639098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09411954209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000596367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412021939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412023030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412023183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412023190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412023200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412023200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1776.09412023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.768487051588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.048047883204e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.781740207986e+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=      333540 IEndB=      333540 NGot=   939524096 MDV=   939311203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311203 LenY=   939207078</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">
                  <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="322">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-24.360012 -24.359914 -24.359856 -24.359822 -24.357604 -24.357571 -18.853747 -18.853729 -18.821559 -18.821534 -18.821054 -18.821039 -10.214272 -10.214228 -10.083245 -10.083224 -10.082665 -10.082649 -10.057199 -10.011214 -10.011142 -9.993707 -9.993693 -9.992957 -9.992931 -9.988590 -9.988551 -9.986716 -9.986703 -9.985865 -9.985864 -1.252415 -1.246776 -1.172713 -1.171913 -1.169037 -1.168674 -1.066288 -1.066265 -1.026627 -1.026606 -0.985486 -0.985465 -0.887051 -0.864968 -0.841540 -0.776989 -0.770369 -0.763813 -0.754144 -0.702098 -0.676256 -0.668851 -0.663821 -0.647960 -0.635375 -0.612804 -0.601493 -0.587766 -0.583414 -0.583005 -0.572335 -0.564671 -0.563796 -0.555964 -0.533893 -0.522520 -0.508298 -0.491296 -0.486532 -0.479318 -0.471855 -0.471116 -0.465764 -0.464486 -0.451207 -0.449322 -0.446034 -0.442307 -0.439503 -0.436967 -0.433093 -0.424196 -0.422143 -0.419770 -0.416184 -0.409415 -0.409385 -0.405766 -0.405512 -0.403103 -0.401673 -0.399123 -0.398855 -0.395753 -0.394337 -0.389966 -0.379811 -0.379134 -0.372197 -0.371975 -0.314375 -0.314078 -0.312460 -0.306541 -0.305147 -0.299341 -0.293372 -0.293097 -0.272792 -0.272555 -0.169413 -0.167749 -0.136418 -0.128270 -0.078298 -0.076372 -0.049492 -0.039172 -0.037888 -0.031394 -0.008469 -0.007455 -0.005666 0.007113 0.026163 0.028237 0.043990 0.049708 0.049929 0.054695 0.068418 0.076654 0.086981 0.087868 0.098297 0.098711 0.113424 0.115397 0.124070 0.126667 0.130463 0.143076 0.144718 0.150071 0.151498 0.173359 0.185426 0.188751 0.196518 0.197668 0.208197 0.208488 0.213573 0.215139 0.218933 0.220235 0.232182 0.233259 0.244348 0.248643 0.253656 0.255651 0.257350 0.259817 0.260199 0.264186 0.277570 0.286445 0.288334 0.298697 0.300282 0.301637 0.310351 0.313352 0.318244 0.332898 0.332948 0.345642 0.350681 0.354339 0.361731 0.362903 0.366707 0.370806 0.376971 0.378788 0.395829 0.402064 0.404408 0.416378 0.417330 0.429631 0.435726 0.445402 0.449190 0.452972 0.468953 0.469961 0.480659 0.487752 0.494271 0.496997 0.505180 0.531204 0.531659 0.553332 0.553581 0.571253 0.585650 0.599921 0.611586 0.618236 0.631133 0.638440 0.648073 0.662189 0.668168 0.680562 0.695920 0.701255 0.723931 0.729536 0.738690 0.742521 0.746771 0.753400 0.757902 0.763037 0.768335 0.770713 0.784447 0.786356 0.792809 0.793844 0.808038 0.809401 0.832204 0.842993 0.854502 0.856596 0.866433 0.867334 0.879957 0.898451 0.900772 0.926418 0.936288 0.937066 0.940273 0.945086 0.950413 0.966989 0.970333 0.982563 0.990660 0.996512 1.019625 1.047274 1.055118 1.064651 1.085351 1.102906 1.107627 1.114651 1.117690 1.135375 1.145328 1.165174 1.185778 1.198949 1.219427 1.230689 1.234224 1.277908 1.386213 1.394459 1.437939 1.450914 1.580548 1.582172 1.669834 1.672229 1.689366 1.695426 1.804114 1.857272 1.886668 1.926250 2.123105 2.181974 22.161534 22.276456 22.296981 22.328661 22.429074 22.439428 22.450580 22.450722 22.502143 22.516264 22.538518 22.561515 22.629000 22.634051 22.661047 22.666803 22.677909 22.736604 22.738059 41.449441 41.449930 41.488171 41.488882 41.502140 41.504289 52.876377 52.901268 52.916440 52.937956 52.990994 53.027696</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">37.166079 37.166072 37.165941 37.165949 37.165790 37.165813 29.115138 29.115138 29.116396 29.116396 29.116369 29.116369 15.964118 15.964859 15.955575 15.955587 15.955395 15.955422 15.954940 15.954758 15.954745 15.951020 15.951041 15.950496 15.950503 15.952665 15.952664 15.953759 15.954026 15.954033 15.954102 3.243516 3.321026 3.839742 3.848800 3.888652 3.890007 2.451053 2.451089 2.709420 2.709413 2.804746 2.804751 1.552597 1.576893 1.697903 1.748088 1.731249 1.666607 1.826286 2.767640 2.133508 1.917789 1.870050 1.733240 2.314815 1.905939 1.942521 1.998239 2.052001 2.122426 2.389850 2.127789 2.181177 2.580822 1.902152 1.760105 1.582799 1.631545 1.736458 1.710444 1.364235 1.391013 1.619484 1.518908 2.867827 2.611224 2.621722 2.743377 2.916018 2.580141 2.310768 2.511845 2.903788 2.777949 2.964269 3.094056 2.990103 1.813861 1.761268 2.666314 2.112351 2.587095 3.095392 2.097268 2.670495 1.650353 1.953118 2.094139 2.277682 2.360473 2.327556 2.484136 1.581248 1.309294 1.337974 1.477674 2.348935 2.334944 2.581297 2.579631 1.916966 1.944133 1.643398 1.747027 1.921944 2.013046 3.068015 2.331628 2.508474 3.011888 3.519453 3.923035 3.332986 3.780455 2.758498 2.852193 1.595486 2.118662 2.028347 1.703042 2.436812 2.355065 1.336202 1.385334 2.060068 1.977208 2.160437 1.908964 2.273481 2.047713 2.405999 1.639038 1.971483 2.094040 1.643120 1.933046 2.215010 1.629573 1.499618 1.904790 1.357000 1.383203 1.476734 1.557929 1.507409 1.279522 1.510607 1.406448 1.586240 1.579406 1.696055 1.467038 1.487174 2.496655 2.375585 2.014535 1.688991 2.090019 2.085009 1.879593 1.703347 1.882549 2.231963 1.808767 2.218642 1.573218 1.887512 1.888859 2.015521 2.043263 1.963620 1.514974 1.586762 1.936624 2.032545 2.451229 1.864180 2.162632 1.892137 2.037518 2.126909 2.180775 1.891075 2.222807 2.028106 1.972118 2.653119 3.082734 2.598451 2.717553 1.916091 1.966529 2.684033 2.690942 2.074192 3.304365 2.207808 2.802193 2.206461 2.164409 2.265377 3.096124 2.691531 2.810925 2.672938 2.831162 2.882768 2.556010 2.776710 2.572858 2.603450 2.779283 2.737898 2.705521 2.548175 2.523274 2.608701 2.601915 2.607973 2.632252 2.670725 2.630839 2.486765 2.847097 3.065063 2.918219 2.837838 2.900840 2.591928 2.625268 2.669839 2.765764 2.787153 2.739693 2.956697 2.828685 3.104336 3.064665 3.066588 3.104277 3.207259 2.969622 2.912490 3.231981 3.199544 3.094257 3.301542 3.376093 3.285662 3.392091 3.118027 3.377513 3.228083 3.346015 3.130287 3.470118 3.322748 3.338547 3.014692 3.322462 3.611038 3.164430 3.251296 3.396133 3.025212 3.327499 3.033212 3.068954 5.073365 5.073673 5.364090 5.364524 5.199339 5.193057 6.407179 6.400280 6.451812 6.527737 6.428912 6.567234 57.401476 57.406658 57.390347 57.393911 57.401062 57.396110 57.406711 57.406125 57.407803 57.403949 57.411680 57.410666 57.398094 57.408092 57.394410 57.398788 57.403678 57.391092 57.388936 105.849666 105.849652 105.839930 105.839804 105.841551 105.841277 135.436549 135.434666 135.432932 135.428741 135.434824 135.428976</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.768487051588D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8094.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:58:16 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F F F F F F O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.101759 -0.126372 -0.106188 -0.129602 -0.096904 -0.110438 -0.166683 -0.166787 -0.148037 -0.149636 -0.144949 -0.145340 -0.365339 0.562468 0.567193 0.323033 0.331390 -0.509073 -0.489893 -0.354915 -0.345191 0.067615 0.026495 0.095805 0.090796 -0.376838 -0.389783 0.148016 0.153118 0.159257 0.160467 0.298970 0.301683 0.274879 0.288287 0.286826 0.287426</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-24.35757 -18.85375 -18.85373 -18.82156 -18.82153 -18.82105 -18.82104 -10.21427 -10.21423 -10.08325 -10.08322 -10.08266 -10.08265 -10.05720 -10.01121 -10.01114 -9.99371 -9.99369 -9.99296 -9.99293 -9.98859 -9.98855 -9.98672 -9.98670 -9.98587 -9.98586 -1.25242 -1.24678 -1.17271 -1.17191 -1.16904 -1.16867 -1.06629 -1.06627 -1.02663 -1.02661 -0.98549 -0.98547 -0.88705 -0.86497 -0.84154 -0.77699 -0.77037 -0.76381 -0.75414 -0.70210 -0.67626 -0.66885 -0.66382 -0.64796 -0.63538 -0.61280 -0.60149 -0.58777 -0.58341 -0.58301 -0.57234 -0.56467 -0.56380 -0.55596 -0.53389 -0.52252 -0.50830 -0.49130 -0.48653 -0.47932 -0.47185 -0.47112 -0.46576 -0.46449 -0.45121 -0.44932 -0.44603 -0.44231 -0.43950 -0.43697 -0.43309 -0.42420 -0.42214 -0.41977 -0.41618 -0.40941 -0.40939 -0.40577 -0.40551 -0.40310 -0.40167 -0.39912 -0.39885 -0.39575 -0.39434 -0.38997 -0.37981 -0.37913 -0.37220 -0.37198 -0.31437 -0.31408 -0.31246 -0.30654 -0.30515 -0.29934 -0.29337 -0.29310 -0.27279 -0.27255</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.16941 -0.16775 -0.13642 -0.12827 -0.07830 -0.07637 -0.04949 -0.03917 -0.03789 -0.03139 -0.00847 -0.00745 -0.00567 0.00711 0.02616 0.02824 0.04399 0.04971 0.04993 0.05469 0.06842 0.07665 0.08698 0.08787 0.09830 0.09871 0.11342 0.11540 0.12407 0.12667 0.13046 0.14308 0.14472 0.15007 0.15150 0.17336 0.18543 0.18875 0.19652 0.19767 0.20820 0.20849 0.21357 0.21514 0.21893 0.22023 0.23218 0.23326 0.24435 0.24864 0.25366 0.25565 0.25735 0.25982 0.26020 0.26419 0.27757 0.28645 0.28833 0.29870 0.30028 0.30164 0.31035 0.31335 0.31824 0.33290 0.33295 0.34564 0.35068 0.35434 0.36173 0.36290 0.36671 0.37081 0.37697 0.37879 0.39583 0.40206 0.40441 0.41638 0.41733 0.42963 0.43573 0.44540 0.44919 0.45297 0.46895 0.46996 0.48066 0.48775 0.49427 0.49700 0.50518 0.53120 0.53166 0.55333 0.55358 0.57125 0.58565 0.59992 0.61159 0.61824 0.63113 0.63844 0.64807 0.66219 0.66817 0.68056 0.69592 0.70125 0.72393 0.72954 0.73869 0.74252 0.74677 0.75340 0.75790 0.76304 0.76833 0.77071 0.78445 0.78636 0.79281 0.79384 0.80804 0.80940 0.83220 0.84299 0.85450 0.85660 0.86643 0.86733 0.87996 0.89845 0.90077 0.92642 0.93629 0.93707 0.94027 0.94509 0.95041 0.96699 0.97033 0.98256 0.99066 0.99651 1.01963 1.04727 1.05512 1.06465 1.08535 1.10291 1.10763 1.11465 1.11769 1.13537 1.14533 1.16517 1.18578 1.19895 1.21943 1.23069 1.23422 1.27791 1.38621 1.39446 1.43794 1.45091 1.58055 1.58217 1.66983 1.67223 1.68937 1.69543 1.80411 1.85727 1.88667 1.92625 2.12310 2.18197 22.16153 22.27646 22.29698 22.32866 22.42907 22.43943 22.45058 22.45072 22.50214 22.51626 22.53852 22.56151 22.62900 22.63405 22.66105 22.66680 22.67791 22.73660 22.73806 41.44944 41.44993 41.48817 41.48888 41.50214 41.50429 52.87638 52.90127 52.91644 52.93796 52.99099 53.02770</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">1.13104 0.86118 1.03383 0.91058 1.15942 1.34615 1.40296 0.34727 0.44805 0.47737 1.13103 0.86121 1.03147 0.91590 1.39474 1.32352 1.19031 0.48395 0.44365 0.36383 1.13104 0.86119 1.03278 0.91424 1.25774 1.23325 1.41687 0.40645 0.38987 0.48868 1.13103 0.86121 1.03146 0.91592 1.39365 1.32658 1.18832 0.48333 0.44544 0.36284 1.13104 0.86118 1.03381 0.91058 1.15462 1.35070 1.40331 0.34442 0.45050 0.47761 1.13104 0.86119 1.03279 0.91425 1.26375 1.22738 1.41666 0.40986 0.38654 0.48869 1.13255 0.85907 0.96791 0.89811 1.17983 1.06873 1.12780 0.37642 0.26600 0.34525 1.13255 0.85907 0.96791 0.89811 1.17977 1.06969 1.12689 0.37663 0.26697 0.34407 1.13258 0.85904 0.98642 0.85654 1.25855 1.08503 1.01508 0.37808 0.29555 0.27676 1.13258 0.85904 0.98643 0.85652 1.25456 1.08870 1.01539 0.37514 0.29885 0.27639 1.13258 0.85905 0.98699 0.85173 1.27176 1.03702 1.05002 0.39255 0.24329 0.31820 1.13258 0.85905 0.98699 0.85173 1.27210 1.03656 1.05015 0.39452 0.24194 0.31761 1.17431 0.81360 0.71228 0.72432 0.91223 0.86546 0.82528 0.10074 0.06531 0.07017 1.17437 0.81386 0.74613 0.44802 0.87222 0.85870 0.85228 -0.18003 -0.05373 0.03085 1.17437 0.81386 0.74611 0.44788 0.87305 0.85759 0.85282 -0.17905 -0.05228 0.02881 1.17487 0.81369 0.80915 0.32620 0.69829 0.75609 0.82627 0.06972 0.07882 0.09022 1.17487 0.81369 0.80914 0.32610 0.69840 0.75731 0.82510 0.06974 0.07874 0.09012 1.17435 0.81383 0.75217 0.61021 0.89523 0.89506 0.83014 0.13611 0.18080 0.19909 1.17435 0.81383 0.75218 0.61009 0.89435 0.89500 0.83095 0.13712 0.17893 0.19911 1.17439 0.81395 0.75627 0.56405 0.94443 0.84876 0.81503 0.16350 0.07876 0.16466 1.17439 0.81395 0.75626 0.56410 0.94367 0.84880 0.81578 0.16647 0.07697 0.16382 1.17429 0.81376 0.75070 0.49694 0.90064 0.88775 0.84217 0.02942 -0.08988 0.05485 1.17429 0.81376 0.75069 0.49713 0.89947 0.88844 0.84265 0.03121 -0.08978 0.05297 1.17431 0.81378 0.75370 0.50281 0.90496 0.87109 0.84811 -0.02210 -0.03462 0.04766 1.17431 0.81378 0.75370 0.50282 0.90492 0.87061 0.84860 -0.02158 -0.03347 0.04597 1.17438 0.81397 0.75322 0.59513 0.89725 0.88588 0.82933 0.06124 0.18433 0.17903 1.17438 0.81397 0.75322 0.59510 0.89630 0.88580 0.83033 0.06154 0.18396 0.17899 1.17461 0.81381 0.80248 0.25304 0.87563 0.78181 0.79063 0.15223 0.11050 0.11828 1.17461 0.81381 0.80249 0.25304 0.87651 0.78076 0.79080 0.15148 0.11152 0.11801 1.17461 0.81383 0.80322 0.24349 0.86592 0.81886 0.76277 0.15427 0.09043 0.12853 1.17461 0.81383 0.80322 0.24352 0.86345 0.82098 0.76313 0.15490 0.09019 0.12814 0.50765 0.19028 0.50759 0.19038 0.51208 0.20397 0.51206 0.20406 0.50848 0.20781 0.50848 0.20782</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F F F F F F O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.117854 -0.139620 -0.132109 -0.139787 -0.117772 -0.132158 -0.221663 -0.221668 -0.143642 -0.143607 -0.143188 -0.143205 -0.263697 0.437335 0.436822 0.356683 0.356800 -0.486988 -0.485915 -0.323801 -0.324193 0.139363 0.139166 0.140300 0.140345 -0.373758 -0.373600 0.126984 0.126992 0.144063 0.144020 0.302074 0.302027 0.283957 0.283880 0.283708 0.283706</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">-4.37812022e-03 2.96786056e-01 4.42493117e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0111 0.7544 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-254.4700 -186.8980 -177.0363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6135 -8.8220 -0.0452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.3352 19.2367 29.0985 -0.6135 -8.8220 -0.0452</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.4632 -23.4917 -0.6121 -1.3738 -127.9612 -0.4544 0.1970 15.9137 0.7191 43.0234</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16064.2882 -3277.0338 -1495.2138 -58.1347 -404.2074 -52.5955 6.2272 -82.6237 2.1239 -3118.4766 -2494.5007 -768.5508 -3.8154 109.0706 -15.9692</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1776.0941202</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.74E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.445E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-35.9360503,14.3020403,21.63401,-0.4560911,-6.5589403,-0.0335716</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H6F6O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0043781 0.2967861 0.0004425</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.17906243"
                        y3="-2.65873831"
                        z3="1.52804568">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000247776 0.000149957 -0.000049852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000070486 -0.000108868 -0.000168301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000059194 -0.000123725 -0.000039227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000050406 -0.000194131 0.000187455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000132335 0.000042542 0.000086546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000093482 -0.000020607 -0.000049250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000130329 0.000104376 0.000101590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000136604 0.000107687 -0.000092003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000079093 0.000095278 0.000079835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000082640 0.000092907 -0.000078662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000078842 -0.000054501 -0.000019759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000074830 -0.000042785 0.000028606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000165249 0.000002560 0.000073293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000117277 0.000114158 0.000145619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000274311 -0.000015514 0.000054142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000348294 0.000153757 0.000102688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000174435 0.000185367 -0.000244116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030014 -0.000006145 0.000010559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021605 0.000013484 -0.000004054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000023246 -0.000085474 -0.000066384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000096680 -0.000049088 0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000035143 0.000008695 -0.000032969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000043507 0.000063809 0.000010727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000294 0.000011103 0.000006320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000029238 -0.000010074 0.000014022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000065709 -0.000009316 -0.000015715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000037129 -0.000011077 0.000030862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008669 -0.000142970 -0.000024566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003125 -0.000122068 0.000021421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000122148 -0.000063505 -0.000060993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000129661 -0.000093222 0.000015241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000037041 -0.000044378 0.000001962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000055242 0.000083598 -0.000051743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000021484 -0.000001992 0.000017111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000033371 0.000012319 0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010564 -0.000022990 -0.000018723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007308 -0.000019168 0.000022060</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.36087118"
                        y3="-1.27542448"
                        z3="2.43174768"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.01699001"
                        y3="-3.06402813"
                        z3="1.20658869"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.33978336"
                        y3="-1.29801801"
                        z3="-2.42040883"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.22365354"
                        y3="-2.6469257"
                        z3="-1.50658284"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.96469582"
                        y3="-3.09071741"
                        z3="-1.18351283"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.75412698"
                        y3="1.22223874"
                        z3="-0.26592015"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.72544026"
                        y3="1.32518957"
                        z3="0.2579202"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.48616424"
                        y3="-0.68404183"
                        z3="-1.62663409"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.49264321"
                        y3="-0.57998804"
                        z3="1.62663579"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.2959734"
                        y3="2.98470023"
                        z3="1.23141008"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.23479975"
                        y3="3.07294859"
                        z3="-1.24635158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.00740507"
                        y3="-1.12286612"
                        z3="0.00490669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.28180986"
                        y3="-0.26158582"
                        z3="0.13940268"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2791631"
                        y3="-0.23795203"
                        z3="-0.13585893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.0537671"
                        y3="-2.03846158"
                        z3="1.28140787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.02038748"
                        y3="-2.04806968"
                        z3="-1.26468097"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.49590881"
                        y3="-0.59455922"
                        z3="-0.51443943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49975949"
                        y3="-0.54700932"
                        z3="0.51810666"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.232134"
                        y3="0.85939814"
                        z3="1.018734"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.20922912"
                        y3="0.87731172"
                        z3="-1.02066602"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.60780914"
                        y3="0.22795607"
                        z3="-0.28081168"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59692283"
                        y3="0.29351793"
                        z3="0.27958289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.55128698"
                        y3="1.33889176"
                        z3="0.58442196"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.51997948"
                        y3="1.39954988"
                        z3="-0.59049984"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.36359286"
                        y3="1.67126582"
                        z3="1.25437674"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.32618821"
                        y3="1.70777739"
                        z3="-1.26111012"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.98769554"
                        y3="0.12204267"
                        z3="-0.83830314"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.97912037"
                        y3="0.2140374"
                        z3="0.83574829"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.89153982"
                        y3="1.99377633"
                        z3="0.61897736"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.84847645"
                        y3="2.07776073"
                        z3="-0.62915523"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.59533433"
                        y3="-1.45682325"
                        z3="-1.1772143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.61439238"
                        y3="-1.40482002"
                        z3="1.18445804"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.29505803"
                        y3="1.0980199"
                        z3="1.5300318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.26781782"
                        y3="1.0964244"
                        z3="-1.53280289"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.31713085"
                        y3="2.5257977"
                        z3="1.93534708"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26427457"
                        y3="2.55802399"
                        z3="-1.9461973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1901191999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H6F6O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.17906"
                        y3="-2.65874"
                        z3="1.52805"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.36087"
                        y3="-1.27542"
                        z3="2.43175"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.01699"
                        y3="-3.06403"
                        z3="1.20659"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.33978"
                        y3="-1.29802"
                        z3="-2.42041"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.22365"
                        y3="-2.64693"
                        z3="-1.50658"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.9647"
                        y3="-3.09072"
                        z3="-1.18351"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.75413"
                        y3="1.22224"
                        z3="-0.26592"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.72544"
                        y3="1.32519"
                        z3="0.25792"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.48616"
                        y3="-0.68404"
                        z3="-1.62663"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.49264"
                        y3="-0.57999"
                        z3="1.62664"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.29597"
                        y3="2.9847"
                        z3="1.23141"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.2348"
                        y3="3.07295"
                        z3="-1.24635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.00741"
                        y3="-1.12287"
                        z3="0.00491"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.28181"
                        y3="-0.26159"
                        z3="0.1394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.27916"
                        y3="-0.23795"
                        z3="-0.13586"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.05377"
                        y3="-2.03846"
                        z3="1.28141"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.02039"
                        y3="-2.04807"
                        z3="-1.26468"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.49591"
                        y3="-0.59456"
                        z3="-0.51444"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49976"
                        y3="-0.54701"
                        z3="0.51811"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.23213"
                        y3="0.8594"
                        z3="1.01873"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.20923"
                        y3="0.87731"
                        z3="-1.02067"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.60781"
                        y3="0.22796"
                        z3="-0.28081"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59692"
                        y3="0.29352"
                        z3="0.27958"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.55129"
                        y3="1.33889"
                        z3="0.58442"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.51998"
                        y3="1.39955"
                        z3="-0.5905"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.36359"
                        y3="1.67127"
                        z3="1.25438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.32619"
                        y3="1.70778"
                        z3="-1.26111"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.9877"
                        y3="0.12204"
                        z3="-0.8383"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.97912"
                        y3="0.21404"
                        z3="0.83575"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.89154"
                        y3="1.99378"
                        z3="0.61898"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.84848"
                        y3="2.07776"
                        z3="-0.62916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.59533"
                        y3="-1.45682"
                        z3="-1.17721"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.61439"
                        y3="-1.40482"
                        z3="1.18446"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.29506"
                        y3="1.09802"
                        z3="1.53003"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.26782"
                        y3="1.09642"
                        z3="-1.5328"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.31713"
                        y3="2.5258"
                        z3="1.93535"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26428"
                        y3="2.55802"
                        z3="-1.9462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
               </bondArray>
               <formula concise="C 19 H 6 F 6 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1901191999998</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/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/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-22171.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=000070677-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 19 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000350 0.000094 0.011658 0.003471</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">-2.186088e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3154.1574355054</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">768</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.179062"
                                 y3="-2.658738"
                                 z3="1.528046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.360871"
                                 y3="-1.275424"
                                 z3="2.431748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.01699"
                                 y3="-3.064028"
                                 z3="1.206589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.339783"
                                 y3="-1.298018"
                                 z3="-2.420409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.223654"
                                 y3="-2.646926"
                                 z3="-1.506583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.964696"
                                 y3="-3.090717"
                                 z3="-1.183513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.754127"
                                 y3="1.222239"
                                 z3="-0.26592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.72544"
                                 y3="1.32519"
                                 z3="0.25792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.486164"
                                 y3="-0.684042"
                                 z3="-1.626634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.492643"
                                 y3="-0.579988"
                                 z3="1.626636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.295973"
                                 y3="2.9847"
                                 z3="1.23141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.2348"
                                 y3="3.072949"
                                 z3="-1.246352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.007405"
                                 y3="-1.122866"
                                 z3="0.004907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.28181"
                                 y3="-0.261586"
                                 z3="0.139403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.279163"
                                 y3="-0.237952"
                                 z3="-0.135859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.053767"
                                 y3="-2.038462"
                                 z3="1.281408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.020387"
                                 y3="-2.04807"
                                 z3="-1.264681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.495909"
                                 y3="-0.594559"
                                 z3="-0.514439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.499759"
                                 y3="-0.547009"
                                 z3="0.518107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.232134"
                                 y3="0.859398"
                                 z3="1.018734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.209229"
                                 y3="0.877312"
                                 z3="-1.020666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.607809"
                                 y3="0.227956"
                                 z3="-0.280812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.596923"
                                 y3="0.293518"
                                 z3="0.279583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.551287"
                                 y3="1.338892"
                                 z3="0.584422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.519979"
                                 y3="1.39955"
                                 z3="-0.5905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.363593"
                                 y3="1.671266"
                                 z3="1.254377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.326188"
                                 y3="1.707777"
                                 z3="-1.26111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.987696"
                                 y3="0.122043"
                                 z3="-0.838303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.97912"
                                 y3="0.214037"
                                 z3="0.835748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.89154"
                                 y3="1.993776"
                                 z3="0.618977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.848476"
                                 y3="2.077761"
                                 z3="-0.629155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.595334"
                                 y3="-1.456823"
                                 z3="-1.177214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.614392"
                                 y3="-1.40482"
                                 z3="1.184458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.295058"
                                 y3="1.09802"
                                 z3="1.530032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.267818"
                                 y3="1.096424"
                                 z3="-1.532803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.317131"
                                 y3="2.525798"
                                 z3="1.935347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.264275"
                                 y3="2.558024"
                                 z3="-1.946197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 6 F 6 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1901191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H6F6O6</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>
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                                 id="a1"
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                                 z3="1.53208">
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                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.381444"
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                           </atom>
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                                 x3="-1.00715"
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                                 z3="1.182864">
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                              </property>
                           </atom>
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                                 z3="-2.421546">
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                                 z3="-1.531167">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 y3="-3.150509"
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-3.155746"
                                 z3="-1.299799">
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                              </property>
                           </atom>
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                                 z3="-0.000001">
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                              </property>
                           </atom>
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                        <bondArray>
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                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
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                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 6 F 6 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1901191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2436096 0.0868139 0.0768690</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= 19701 NPrTT= 105780 LenC2= 15676 LenP2D= 49267.</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= 322 RedAO= T EigKep= 3.68D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 303 303 303 303 303 MxSgAt= 37 MxSgA2= 37.</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">-1775.44570406948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.26483681301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.180867256469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1775.24625919821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.981422385198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.02953012049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.783270922279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.06025992967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030729809181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.08897544965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028715519977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09233703537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003361585722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09356025185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001223216479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09381609244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255840589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09387885945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062767015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09388271341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003853955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412691974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244206338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412970212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002782376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09412718707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002515048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413455990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007372824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413488968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413489940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413490020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413490033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.09413490038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1776.09413490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.768486988205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.048047874384e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.781740185228e+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=      334060 IEndB=      334060 NGot=   402653184 MDV=   402439771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439771 LenY=   402335646</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652488 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= 680000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 6.35D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 3.29D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.63D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 3.14D-03 5.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.56D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 3.10D-10 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 4.16D-14 1.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 114 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 229.08 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">315.833 -0.038 210.923 -21.275 -0.029 160.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.765 -0.185 496.554 -74.393 -0.125 359.133</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">PT8603.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 03:34:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-24.36001 -24.35991 -24.35985 -24.35982 -24.35760 -24.35757 -18.85375 -18.85373 -18.82156 -18.82153 -18.82106 -18.82104 -10.21427 -10.21423 -10.08325 -10.08322 -10.08267 -10.08265 -10.05720 -10.01122 -10.01114 -9.99371 -9.99369 -9.99296 -9.99293 -9.98859 -9.98855 -9.98672 -9.98670 -9.98586 -9.98586 -1.25241 -1.24677 -1.17271 -1.17191 -1.16904 -1.16867 -1.06629 -1.06627 -1.02663 -1.02661 -0.98549 -0.98547 -0.88705 -0.86497 -0.84154 -0.77699 -0.77037 -0.76381 -0.75414 -0.70210 -0.67626 -0.66885 -0.66382 -0.64796 -0.63538 -0.61280 -0.60149 -0.58777 -0.58341 -0.58301 -0.57234 -0.56467 -0.56380 -0.55596 -0.53389 -0.52252 -0.50830 -0.49130 -0.48653 -0.47932 -0.47185 -0.47112 -0.46576 -0.46449 -0.45121 -0.44932 -0.44603 -0.44231 -0.43950 -0.43697 -0.43309 -0.42420 -0.42214 -0.41977 -0.41618 -0.40941 -0.40938 -0.40577 -0.40551 -0.40310 -0.40167 -0.39912 -0.39885 -0.39575 -0.39434 -0.38997 -0.37981 -0.37913 -0.37220 -0.37198 -0.31437 -0.31408 -0.31246 -0.30654 -0.30515 -0.29934 -0.29337 -0.29310 -0.27279 -0.27256</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.16941 -0.16775 -0.13642 -0.12827 -0.07830 -0.07637 -0.04949 -0.03917 -0.03789 -0.03140 -0.00847 -0.00746 -0.00567 0.00711 0.02616 0.02824 0.04399 0.04971 0.04993 0.05469 0.06842 0.07665 0.08698 0.08787 0.09830 0.09871 0.11342 0.11540 0.12407 0.12667 0.13046 0.14308 0.14472 0.15007 0.15149 0.17336 0.18543 0.18875 0.19652 0.19767 0.20820 0.20849 0.21357 0.21514 0.21893 0.22024 0.23218 0.23325 0.24435 0.24864 0.25366 0.25565 0.25735 0.25982 0.26020 0.26418 0.27757 0.28644 0.28833 0.29870 0.30028 0.30164 0.31035 0.31335 0.31824 0.33289 0.33295 0.34564 0.35068 0.35434 0.36173 0.36290 0.36670 0.37081 0.37697 0.37879 0.39583 0.40206 0.40441 0.41637 0.41733 0.42963 0.43573 0.44540 0.44919 0.45297 0.46895 0.46996 0.48066 0.48775 0.49427 0.49700 0.50518 0.53121 0.53166 0.55333 0.55358 0.57125 0.58565 0.59992 0.61158 0.61824 0.63113 0.63844 0.64807 0.66219 0.66817 0.68056 0.69592 0.70125 0.72393 0.72953 0.73869 0.74252 0.74677 0.75340 0.75790 0.76304 0.76834 0.77072 0.78445 0.78636 0.79281 0.79384 0.80804 0.80940 0.83221 0.84299 0.85450 0.85659 0.86643 0.86734 0.87996 0.89845 0.90077 0.92642 0.93629 0.93707 0.94027 0.94509 0.95041 0.96699 0.97034 0.98256 0.99066 0.99652 1.01962 1.04727 1.05512 1.06465 1.08535 1.10290 1.10763 1.11465 1.11769 1.13538 1.14533 1.16517 1.18578 1.19895 1.21942 1.23069 1.23422 1.27791 1.38621 1.39446 1.43794 1.45091 1.58055 1.58217 1.66983 1.67223 1.68937 1.69543 1.80411 1.85728 1.88667 1.92625 2.12310 2.18196 22.16153 22.27646 22.29698 22.32866 22.42907 22.43943 22.45058 22.45072 22.50214 22.51626 22.53852 22.56151 22.62900 22.63405 22.66104 22.66680 22.67791 22.73660 22.73806 41.44944 41.44993 41.48817 41.48888 41.50214 41.50429 52.87638 52.90127 52.91644 52.93796 52.99099 53.02770</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">F F F F F F O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.117845 -0.139619 -0.132109 -0.139775 -0.117766 -0.132143 -0.221663 -0.221670 -0.143640 -0.143605 -0.143189 -0.143207 -0.263753 0.437338 0.436860 0.356697 0.356722 -0.486984 -0.485911 -0.323806 -0.324210 0.139365 0.139176 0.140318 0.140345 -0.373755 -0.373608 0.126983 0.126982 0.144065 0.144026 0.302089 0.302031 0.283963 0.283881 0.283710 0.283706</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F F F F O O O O O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.117845 -0.139619 -0.132109 -0.139775 -0.117766 -0.132143 -0.221663 -0.221670 -0.143640 -0.143605 -0.143189 -0.143207 -0.263753 0.437338 0.436860 0.356697 0.356722 -0.184895 -0.183880 -0.039843 -0.040329 0.139365 0.139176 0.140318 0.140345 -0.090045 -0.089901 0.126983 0.126982 0.144065 0.144026</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.77002298e-03 -2.96846927e-01 1.52047310e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15833095e+02 -3.83049685e-02 2.10923041e+02 -2.12754650e+01 -2.88163060e-02 1.60496630e+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">-5.0607 -2.3527 -0.0006 0.0002 0.0004 3.5164 21.4117 25.3665 37.2037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">21.4002 25.3365 37.2002 48.8895 67.3924 89.1142 92.8762 107.9935 132.1506 136.1073 144.0998 152.0023 158.5781 159.4743 174.7731 175.7419 189.2528 221.4292 260.4722 269.4335 273.4318 298.1164 298.5990 319.3458 320.9113 343.1209 348.1520 354.7650 413.0812 416.4676 455.4866 467.7041 475.5456 489.0867 501.8065 526.2778 529.3554 535.2746 551.8722 573.1923 597.6343 601.8568 619.6687 636.4613 651.0220 659.5136 671.1665 672.0894 701.5767 705.6945 729.2061 729.7937 762.7012 762.7420 779.0543 779.1401 801.3258 839.4306 854.1360 868.7033 895.3021 919.1567 933.1826 941.2363 955.7578 987.3366 993.1025 999.0414 1023.3434 1035.7210 1039.5325 1070.4413 1073.5806 1083.1425 1097.3728 1122.7532 1135.1875 1160.3486 1164.0446 1208.1368 1213.0628 1238.8011 1239.3784 1297.5557 1298.6432 1378.2366 1387.4384 1435.0035 1435.1750 1481.7880 1482.5108 1609.4084 1611.6600 1623.6164 1625.9292 1699.9375 1700.1149 1753.2783 1755.8096 3159.0454 3159.5857 3177.7574 3177.9966 3188.2366 3189.6478</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">9.8593 11.8189 11.3166 13.0379 17.5235 17.4489 16.8069 12.0237 7.4341 7.7306 12.1921 12.1033 12.0910 11.3536 8.8548 7.7438 12.0615 13.5379 16.7924 14.7029 12.8927 7.2706 15.5433 6.9120 6.8276 8.0032 10.3829 11.0480 3.1630 3.1940 16.6736 17.0190 13.9478 16.5372 7.9769 9.0055 8.3055 7.9272 9.8728 8.8211 13.5454 11.5807 12.2717 12.2803 9.3354 11.2165 4.2915 4.2307 9.1162 8.4378 7.3708 7.3310 6.1614 6.1569 13.3925 13.2789 8.8462 5.6217 1.7584 1.6790 3.8231 3.0434 1.7686 1.8580 5.5224 2.9492 1.3841 1.9463 10.0011 7.5705 5.7882 4.7813 6.2839 5.1181 4.9901 5.9152 3.4487 2.7637 2.3235 1.8682 1.9996 6.0874 5.8359 1.3411 1.3461 7.8723 7.7705 3.9470 3.9547 2.5187 2.5601 8.2598 8.4659 7.2919 7.2325 13.1090 13.1082 12.9977 12.9889 1.0894 1.0892 1.0973 1.0971 1.0935 1.0935</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0027 0.0045 0.0092 0.0184 0.0469 0.0816 0.0854 0.0826 0.0765 0.0844 0.1492 0.1648 0.1791 0.1701 0.1594 0.1409 0.2545 0.3911 0.6713 0.6289 0.5679 0.3807 0.8165 0.4153 0.4143 0.5552 0.7415 0.8192 0.3180 0.3264 2.0381 2.1934 1.8584 2.3307 1.1835 1.4696 1.3712 1.3382 1.7716 1.7076 2.8504 2.4716 2.7764 2.9309 2.3312 2.8745 1.1390 1.1259 2.6437 2.4758 2.3092 2.3004 2.1117 2.1104 4.7890 4.7495 3.3468 2.3339 0.7558 0.7465 1.8055 1.5149 0.9074 0.9698 2.9722 1.6939 0.8043 1.1445 6.1708 4.7848 3.6853 3.2279 4.2672 3.5377 3.5405 4.3933 2.6184 2.1924 1.8550 1.6066 1.7336 5.5041 5.2816 1.3303 1.3375 8.8105 8.8130 4.7888 4.7993 3.2583 3.3152 12.6053 12.9559 11.3255 11.2653 22.3195 22.3228 23.5407 23.5927 6.4056 6.4063 6.5285 6.5286 6.5489 6.5546</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.8904 1.7302 0.0806 3.0225 0.0312 0.0803 0.0472 1.0427 1.8970 1.2536 2.8072 4.5044 3.0054 0.5022 0.5930 0.0115 4.5467 1.7953 1.9043 0.7111 0.1740 0.0968 0.5662 1.2151 0.2647 1.6299 24.7379 0.1384 0.8187 0.1080 4.3535 2.6415 0.7317 0.6688 4.0106 8.5540 5.9593 2.6167 11.2310 33.1698 3.0880 7.5570 26.7583 19.6669 1.5962 2.1596 63.9196 26.0281 6.2854 3.6768 2.8314 5.1316 0.7400 0.0621 229.5336 148.7537 44.5775 1.1660 68.1180 37.1485 48.3936 34.9950 6.6658 7.6959 6.2414 28.1990 0.0112 3.0390 3.5195 34.0195 396.5782 301.4974 111.6134 0.0843 41.4167 137.8007 175.3267 93.2689 67.9643 1.8644 18.2074 301.6092 12.7019 0.3517 1.9478 0.2960 1.7350 14.2710 12.3222 18.4119 8.3003 0.2127 0.8078 7.1191 4.5413 335.9333 541.7049 417.2334 15.4567 2.6432 0.1144 2.8996 0.3325 3.8989 3.8468</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000026872 -0.000047327 -0.000019551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000041230 0.000086960 -0.000047636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000021553 -0.000015423 0.000015448</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000006516 -0.000019901 0.000021397</array>
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                  </atom>
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                        id="a2"
                        x3="0.360871"
                        y3="-1.275424"
                        z3="2.431748"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.01699"
                        y3="-3.064028"
                        z3="1.206589"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.339783"
                        y3="-1.298018"
                        z3="-2.420409"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.223654"
                        y3="-2.646926"
                        z3="-1.506583"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.964696"
                        y3="-3.090717"
                        z3="-1.183513"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.754127"
                        y3="1.222239"
                        z3="-0.26592"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.72544"
                        y3="1.32519"
                        z3="0.25792"/>
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                        x3="-5.486164"
                        y3="-0.684042"
                        z3="-1.626634"/>
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                        id="a10"
                        x3="5.492643"
                        y3="-0.579988"
                        z3="1.626636"/>
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                        id="a11"
                        x3="-5.295973"
                        y3="2.9847"
                        z3="1.23141"/>
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                        id="a12"
                        x3="5.2348"
                        y3="3.072949"
                        z3="-1.246352"/>
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                        id="a13"
                        x3="0.007405"
                        y3="-1.122866"
                        z3="0.004907"/>
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                        id="a14"
                        x3="-1.28181"
                        y3="-0.261586"
                        z3="0.139403"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.279163"
                        y3="-0.237952"
                        z3="-0.135859"/>
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                        id="a16"
                        x3="0.053767"
                        y3="-2.038462"
                        z3="1.281408"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.020387"
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                        z3="-1.264681"/>
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                        id="a18"
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                        z3="-0.514439"/>
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                        id="a19"
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                        y3="-0.547009"
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                        x3="-1.232134"
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                        z3="1.018734"/>
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                        id="a21"
                        x3="1.209229"
                        y3="0.877312"
                        z3="-1.020666"/>
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                        id="a22"
                        x3="-3.607809"
                        y3="0.227956"
                        z3="-0.280812"/>
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                        id="a23"
                        x3="3.596923"
                        y3="0.293518"
                        z3="0.279583"/>
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                        id="a24"
                        x3="-3.551287"
                        y3="1.338892"
                        z3="0.584422"/>
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                        id="a25"
                        x3="3.519979"
                        y3="1.39955"
                        z3="-0.5905"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.363593"
                        y3="1.671266"
                        z3="1.254377"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.326188"
                        y3="1.707777"
                        z3="-1.26111"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.987696"
                        y3="0.122043"
                        z3="-0.838303"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.97912"
                        y3="0.214037"
                        z3="0.835748"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.89154"
                        y3="1.993776"
                        z3="0.618977"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.848476"
                        y3="2.077761"
                        z3="-0.629155"/>
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                        id="a32"
                        x3="-2.595334"
                        y3="-1.456823"
                        z3="-1.177214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.614392"
                        y3="-1.40482"
                        z3="1.184458"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.295058"
                        y3="1.09802"
                        z3="1.530032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.267818"
                        y3="1.096424"
                        z3="-1.532803"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.317131"
                        y3="2.525798"
                        z3="1.935347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.264275"
                        y3="2.558024"
                        z3="-1.946197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1901191999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,26,27,18,19,14,15,24,25,22,23,30,31,28,29,13,16,17,1,2,3,4,5,6,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21,22,23,24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,26.1,27.1,28.1,29.1/rA:37FFFFFFOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s1s2s3s13;s4s5s6s13;s14;s15;s14;s15;s18;s19;s22;s23;s20s24;s21s25;s7s9s22;s8s10s23;s7s11s24;s8s12s25;s18;s19;s20;s21;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
