<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067822</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="-1.0853"
                        y3="1.6620"
                        z3="-1.0740"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.3352"
                        y3="0.2373"
                        z3="-1.9027"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.3957"
                        y3="1.9491"
                        z3="-0.0729"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.0509"
                        y3="1.3275"
                        z3="1.4253"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.5709"
                        y3="-1.7463"
                        z3="-0.4054"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-2.0691"
                        y3="-0.7557"
                        z3="-1.6351"/>
                  <atom elementType="F"
                        id="a7"
                        x3="0.8760"
                        y3="-1.2297"
                        z3="1.2623"/>
                  <atom elementType="F" id="a8" x3="2.3569" y3="0.2665" z3="1.7823"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.4794"
                        y3="-0.3664"
                        z3="1.8095"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-2.9507"
                        y3="-1.6346"
                        z3="0.8336"/>
                  <atom elementType="F"
                        id="a11"
                        x3="3.2690"
                        y3="-1.7906"
                        z3="0.2907"/>
                  <atom elementType="F"
                        id="a12"
                        x3="1.8162"
                        y3="-1.3693"
                        z3="-1.2613"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-3.8894"
                        y3="0.6876"
                        z3="1.8444"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-2.4675"
                        y3="1.8391"
                        z3="0.6804"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.2543"
                        y3="-0.5398"
                        z3="-1.9178"/>
                  <atom elementType="F"
                        id="a16"
                        x3="2.8392"
                        y3="1.0845"
                        z3="-1.6429"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-3.5188"
                        y3="0.9785"
                        z3="-1.6392"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-4.9006"
                        y3="1.9667"
                        z3="-0.2895"/>
                  <atom elementType="F"
                        id="a19"
                        x3="3.8729"
                        y3="1.6534"
                        z3="0.8157"/>
                  <atom elementType="F"
                        id="a20"
                        x3="5.3275"
                        y3="1.7077"
                        z3="-0.8014"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-5.9748"
                        y3="0.0241"
                        z3="-1.7689"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-4.5716"
                        y3="-1.4585"
                        z3="-1.0280"/>
                  <atom elementType="F"
                        id="a23"
                        x3="4.7004"
                        y3="-0.7379"
                        z3="1.6480"/>
                  <atom elementType="F"
                        id="a24"
                        x3="6.2617"
                        y3="0.7689"
                        z3="1.5316"/>
                  <atom elementType="F"
                        id="a25"
                        x3="-6.9052"
                        y3="0.4710"
                        z3="0.7781"/>
                  <atom elementType="F"
                        id="a26"
                        x3="-6.9816"
                        y3="-1.6234"
                        z3="0.1695"/>
                  <atom elementType="F"
                        id="a27"
                        x3="-5.4500"
                        y3="-0.9410"
                        z3="1.5635"/>
                  <atom elementType="O"
                        id="a28"
                        x3="7.5227"
                        y3="-0.3793"
                        z3="-0.3772"/>
                  <atom elementType="O"
                        id="a29"
                        x3="5.9916"
                        y3="-2.0582"
                        z3="-0.4342"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.3566"
                        y3="0.5551"
                        z3="-0.7733"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.6310"
                        y3="0.8962"
                        z3="0.3346"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.3065"
                        y3="-0.6096"
                        z3="-0.5127"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.6065"
                        y3="-0.2023"
                        z3="0.7418"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.2405"
                        y3="-0.4898"
                        z3="0.6843"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.5689"
                        y3="-0.7748"
                        z3="-0.2887"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.2050"
                        y3="0.6901"
                        z3="0.6661"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.5701"
                        y3="0.1495"
                        z3="-0.9699"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.2051"
                        y3="0.8061"
                        z3="-0.4751"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.5586"
                        y3="0.8689"
                        z3="-0.0592"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.2131"
                        y3="-0.3128"
                        z3="-0.6879"/>
                  <atom elementType="C"
                        id="a41"
                        x3="5.4637"
                        y3="-0.0325"
                        z3="0.7693"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.1510"
                        y3="-0.5996"
                        z3="0.4585"/>
                  <atom elementType="C"
                        id="a43"
                        x3="6.3255"
                        y3="-0.9376"
                        z3="-0.0724"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.0783"
                        y3="-0.9778"
                        z3="-0.9208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <formula concise="C 14 H 1 F 27 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">713.1054864000004</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/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/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-31636.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=000067822.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">000067822</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 28 29 30 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 42 43 44 43 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3589 1.362 1.3636 1.3567 1.3582 1.3648 1.3639 1.3658 1.364 1.3554 1.363 1.366 1.3626 1.3654 1.3571 1.3643 1.3623 1.3657 1.3605 1.3585 1.3646 1.3564 1.361 1.3639 1.348 1.3497 1.3524 1.3557 0.981 1.224 1.5229 1.5254 1.5245 1.523 1.5218 1.5241 1.5234 1.5218 1.5245 1.5209 1.5225 1.5087 1.5068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">43 1 1 1 2 2 31 3 3 3 4 4 30 5 5 5 6 6 30 7 7 7 8 8 31 9 9 9 10 10 32 11 11 11 12 12 33 13 13 13 14 14 34 15 15 15 16 16 35 17 17 17 18 18 36 19 19 19 20 20 37 21 21 21 22 22 38 23 23 23 24 24 39 25 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">44 2 31 32 31 32 32 4 30 33 30 33 33 6 30 34 30 34 34 8 31 35 31 35 35 10 32 36 32 36 36 12 33 37 33 37 37 14 34 38 34 38 38 16 35 39 35 39 39 18 36 40 36 40 40 20 37 41 37 41 41 22 38 42 38 42 42 24 39 43 39 43 43 26 27 40 27 40 40 29 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">111.9304 106.1967 109.0438 109.0153 109.0335 106.2485 116.7812 106.06 108.6158 106.1026 109.2762 109.6303 116.6086 106.1412 108.3762 109.6264 106.8099 108.1864 117.1367 105.1944 107.5785 108.2861 107.9215 107.3096 119.661 106.1352 108.2561 107.0334 109.9659 108.8805 116.0794 105.1506 108.503 107.7397 107.3012 107.928 119.3516 105.2942 107.8248 108.5727 108.0312 107.3777 118.9373 105.8804 109.6024 109.2707 106.517 108.5814 116.4451 105.3752 108.6243 107.9038 107.3096 107.8593 118.9716 106.2927 109.2356 106.9213 109.3893 109.0485 115.5406 105.8958 107.4057 107.5696 110.0613 108.9032 116.4578 105.7734 108.9517 111.7213 107.7032 109.3011 113.058 107.9931 107.2641 112.1476 107.6053 111.3507 110.2805 123.4689 112.5385 123.9898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">44 44 1 1 1 2 2 2 32 32 32 1 1 1 2 2 2 31 31 31 3 3 3 4 4 4 30 30 30 5 5 5 6 6 6 30 30 30 7 7 7 8 8 8 31 31 31 9 9 9 10 10 10 32 32 32 11 11 11 12 12 12 33 33 33 13 13 13 14 14 14 34 34 34 15 15 15 16 16 16 35 35 35 17 17 17 18 18 18 36 36 36 19 19 19 20 20 20 37 37 37 21 21 21 22 22 22 38 38 38 23 23 24 24 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">43 43 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">29 41 3 4 33 3 4 33 3 4 33 5 6 34 5 6 34 5 6 34 7 8 35 7 8 35 7 8 35 9 10 36 9 10 36 9 10 36 11 12 37 11 12 37 11 12 37 13 14 38 13 14 38 13 14 38 15 16 39 15 16 39 15 16 39 17 18 40 17 18 40 17 18 40 19 20 41 19 20 41 19 20 41 21 22 42 21 22 42 21 22 42 23 24 43 23 24 43 23 24 43 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">0.2639 179.6775 -56.1862 59.0948 -175.9274 59.3596 174.6407 -60.3815 179.7356 -64.9834 59.9944 171.2999 57.3224 -64.0911 57.2363 -56.7411 -178.1546 -64.6074 -178.5849 60.0016 174.925 61.8828 -61.076 60.8032 -52.239 -175.1978 -63.9952 -177.0374 60.0038 63.6604 -51.8825 -176.0165 178.9899 63.447 -60.6871 -60.3173 -175.8602 60.0057 -52.5022 60.6331 -176.3382 60.5838 173.7191 -63.2521 -176.1594 -63.0241 60.0046 -54.9636 58.3682 -179.0244 59.3643 172.6962 -64.6965 -175.9429 -62.6111 59.9962 60.4281 174.5433 -64.2115 -52.6451 61.4701 -177.2847 -175.3659 -61.2507 59.9945 172.4295 58.9706 -63.6943 59.0556 -54.4034 -177.0682 -63.8759 -177.3348 60.0003 174.6418 58.678 -64.8015 59.5957 -56.3681 -179.8477 -60.5497 -176.5135 60.007 -55.1462 59.6918 -175.7682 58.234 173.072 -62.388 -179.3743 -64.5363 60.0038 56.948 -57.3392 -178.2007 171.4843 57.197 -63.6644 -64.8571 -179.1444 59.9942 -60.5345 60.6096 179.9933 -174.8711 -53.727 65.6567 60.0001 -178.8558 -59.4721 -146.0797 33.3304 -29.3645 150.0456 90.5858 -90.0042</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">251</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 33930 NPrTT= 184827 LenC2= 23023 LenP2D= 69177.</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= 432 RedAO= T EigKep= 1.56D-03 NBF= 432</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432</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 17 out of a maximum of 251</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00168 0.00311 0.00451 0.00453 0.00467 0.00490 0.00543 0.00583 0.00592 0.00647 0.01349 0.02103 0.02266 0.02520 0.03811 0.03997 0.04149 0.04168 0.04249 0.04283 0.04382 0.04479 0.04612 0.04935 0.05111 0.05441 0.05757 0.06920 0.06938 0.06945 0.06952 0.06974 0.07038 0.07134 0.07266 0.07614 0.07751 0.08088 0.08720 0.09004 0.09176 0.14514 0.14790 0.15090 0.15337 0.15363 0.15443 0.15505 0.15524 0.15601 0.15654 0.15733 0.16002 0.16081 0.18879 0.19955 0.20213 0.20279 0.20565 0.20680 0.20702 0.20859 0.20939 0.21080 0.21259 0.21497 0.22991 0.23370 0.23455 0.24766 0.24919 0.24998 0.25000 0.25009 0.25090 0.25165 0.25225 0.25659 0.26666 0.27779 0.28555 0.29631 0.29827 0.29892 0.29975 0.30011 0.30075 0.30100 0.30144 0.30495 0.30869 0.31619 0.32152 0.36356 0.37368 0.38607 0.41908 0.42925 0.50198 0.51249 0.51590 0.51784 0.51906 0.51941 0.52043 0.52127 0.52171 0.52227 0.52378 0.52441 0.52482 0.52584 0.52734 0.52763 0.52842 0.53125 0.53274 0.53483 0.53503 0.53657 0.53878 0.53906 0.54447 0.55067 0.55416 0.92923</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.93906776D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00276777 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="241">2.67435 2.67148 2.67438 2.67210 2.67155 2.67393 2.67399 2.66975 2.67114 2.67513 2.67295 2.67608 2.68015 2.66823 2.69523 2.66306 2.67026 2.67428 2.67219 2.67070 2.67222 2.66729 2.66595 2.68380 2.64125 2.64136 2.64201 2.60315 1.88139 2.33883 2.99492 2.99434 2.99388 2.99270 2.99122 2.99324 2.99072 2.98825 2.98351 2.98883 2.98286 2.97745 2.94871 1.94072 1.87315 1.84427 1.86984 1.87500 1.84568 2.14224 1.87444 1.84344 1.87144 1.87117 1.84754 2.14237 1.87254 1.87599 1.84675 1.84574 1.87049 2.13884 1.87282 1.87446 1.84738 1.84685 1.87652 2.13288 1.87477 1.87560 1.84879 1.84242 1.86883 2.14022 1.87364 1.84801 1.86590 1.87185 1.84938 2.14150 1.87519 1.84423 1.85991 1.87764 1.85597 2.13780 1.87515 1.83088 1.84811 1.88317 1.87452 2.13784 1.87572 1.88513 1.85930 1.84073 1.86645 2.12452 1.87316 1.89635 1.89017 1.84152 1.88190 2.07171 1.88132 1.84016 1.86235 1.90363 1.88541 2.08189 1.87063 1.88809 1.89688 1.85258 1.90077 2.04745 1.89308 1.89897 1.94343 1.88605 1.89779 1.94303 2.21463 1.90244 2.16585 0.01320 3.13082 -0.96406 1.03098 -3.11179 1.03161 3.02665 -1.11612 -3.11021 -1.11518 1.02524 3.03741 1.04130 -1.10461 1.04340 -0.95271 -3.09862 -1.11138 -3.10749 1.02979 3.06152 1.06525 -1.08569 1.06444 -0.93183 -3.08277 -1.08680 -3.08307 1.04917 1.04296 -0.95396 -3.09545 3.03707 1.04015 -1.10134 -1.11163 -3.10856 1.03314 -0.96636 1.03021 -3.10997 1.03110 3.02767 -1.11251 -3.11491 -1.11834 1.02467 -0.96277 1.03639 -3.09171 1.03408 3.03325 -1.09485 -3.11982 -1.12065 1.03443 1.00527 3.00050 -1.09530 -0.98925 1.00598 -3.08982 3.14063 -1.14731 1.04007 3.05683 1.05534 -1.06992 1.06024 -0.94125 -3.06651 -1.10474 -3.10622 1.05170 3.10460 1.10052 -1.01026 1.10505 -0.89903 -3.00981 -1.08620 -3.09028 1.08213 -1.01237 1.00383 -3.10297 0.98940 3.00561 -1.10119 3.10242 -1.16456 1.01182 0.91192 -1.09090 3.06393 2.93363 0.93081 -1.19755 -1.25943 3.02094 0.89258 -1.23164 0.85317 2.92907 3.03277 -1.16561 0.91029 0.84763 2.93244 -1.27484 -2.96288 0.15557 -0.93048 2.18797 1.17278 -1.99196</array>
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                     </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">0.000170 0.000032 0.008669 0.002768</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">-7.023066e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 28 29 30 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 42 43 44 43 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4152 1.4137 1.4152 1.414 1.4137 1.415 1.415 1.4128 1.4135 1.4156 1.4145 1.4161 1.4183 1.412 1.4263 1.4092 1.413 1.4152 1.4141 1.4133 1.4141 1.4115 1.4108 1.4202 1.3977 1.3977 1.3981 1.3775 0.9956 1.2377 1.5848 1.5845 1.5843 1.5837 1.5829 1.584 1.5826 1.5813 1.5788 1.5816 1.5785 1.5756 1.5604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">43 1 1 1 2 2 31 3 3 3 4 4 30 5 5 5 6 6 30 7 7 7 8 8 31 9 9 9 10 10 32 11 11 11 12 12 33 13 13 13 14 14 34 15 15 15 16 16 35 17 17 17 18 18 36 19 19 19 20 20 37 21 21 21 22 22 38 23 23 23 24 24 39 25 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">44 2 31 32 31 32 32 4 30 33 30 33 33 6 30 34 30 34 34 8 31 35 31 35 35 10 32 36 32 36 36 12 33 37 33 37 37 14 34 38 34 38 38 16 35 39 35 39 39 18 36 40 36 40 40 20 37 41 37 41 41 22 38 42 38 42 42 24 39 43 39 43 43 26 27 40 27 40 40 29 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">111.1948 107.3234 105.669 107.1337 107.4297 105.7496 122.7414 107.3976 105.6215 107.2258 107.2099 105.8564 122.749 107.2886 107.486 105.8112 105.7531 107.1712 122.5463 107.3049 107.3986 105.8472 105.8169 107.5168 122.205 107.4166 107.4639 105.9276 105.5631 107.076 122.6256 107.3518 105.883 106.9083 107.249 105.9617 122.6991 107.4403 105.6663 106.5648 107.5807 106.3391 122.4868 107.4379 104.9017 105.8892 107.8977 107.4023 122.4891 107.4707 108.0101 106.53 105.4659 106.94 121.7261 107.3242 108.6529 108.2985 105.5114 107.8246 118.7005 107.7917 105.4331 106.7049 109.0697 108.0258 119.2837 107.1791 108.1797 108.6835 106.1453 108.906 117.3102 108.4655 108.8029 111.3501 108.0627 108.7352 111.3273 126.8887 109.002 124.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">44 44 1 1 1 2 2 2 32 32 32 1 1 1 2 2 2 31 31 31 3 3 3 4 4 4 30 30 30 5 5 5 6 6 6 30 30 30 7 7 7 8 8 8 31 31 31 9 9 9 10 10 10 32 32 32 11 11 11 12 12 12 33 33 33 13 13 13 14 14 14 34 34 34 15 15 15 16 16 16 35 35 35 17 17 17 18 18 18 36 36 36 19 19 19 20 20 20 37 37 37 21 21 21 22 22 22 38 38 38 23 23 24 24 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">43 43 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">29 41 3 4 33 3 4 33 3 4 33 5 6 34 5 6 34 5 6 34 7 8 35 7 8 35 7 8 35 9 10 36 9 10 36 9 10 36 11 12 37 11 12 37 11 12 37 13 14 38 13 14 38 13 14 38 15 16 39 15 16 39 15 16 39 17 18 40 17 18 40 17 18 40 19 20 41 19 20 41 19 20 41 21 22 42 21 22 42 21 22 42 23 24 43 23 24 43 23 24 43 25 26 27 25 26 27 25 26 27 28 29 28 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">0.7562 179.383 -55.2365 59.0707 -178.2923 59.1069 173.4141 -63.9489 -178.202 -63.8948 58.7422 174.0306 59.6619 -63.2895 59.7824 -54.5863 -177.5377 -63.6772 -178.046 59.0026 175.4123 61.0343 -62.2055 60.988 -53.39 -176.6297 -62.269 -176.647 60.1133 59.7572 -54.6579 -177.3562 174.0113 59.5961 -63.1021 -63.692 -178.1071 59.1946 -55.3684 59.0266 -178.1879 59.0777 173.4726 -63.7419 -178.4709 -64.076 58.7095 -55.1627 59.381 -177.1418 59.2486 173.7924 -62.7304 -178.7525 -64.2088 59.2684 57.5975 171.9162 -62.7559 -56.68 57.6386 -177.0334 179.9451 -65.7363 59.5917 175.1435 60.4666 -61.3017 60.747 -53.9299 -175.6981 -63.2967 -177.9736 60.2582 177.8807 63.0554 -57.8834 63.3148 -51.5105 -172.4493 -62.2346 -177.0599 62.0013 -58.0048 57.5153 -177.7869 56.6885 172.2086 -63.0937 177.7554 -66.7245 57.9733 52.2494 -62.5037 175.5503 168.0844 53.3313 -68.6147 -72.16 173.0869 51.1409 -70.5677 48.883 167.8233 173.7648 -66.7845 52.1558 48.5658 168.0166 -73.0432 -169.7605 8.9133 -53.3123 125.3615 67.1954</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.0853"
                                 y3="1.6620"
                                 z3="-1.0740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.3352"
                                 y3="0.2373"
                                 z3="-1.9027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.3957"
                                 y3="1.9491"
                                 z3="-0.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.0509"
                                 y3="1.3275"
                                 z3="1.4253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.5709"
                                 y3="-1.7463"
                                 z3="-0.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.0691"
                                 y3="-0.7557"
                                 z3="-1.6351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="0.8760"
                                 y3="-1.2297"
                                 z3="1.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a8" x3="2.3569" y3="0.2665" z3="1.7823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.4794"
                                 y3="-0.3664"
                                 z3="1.8095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.9507"
                                 y3="-1.6346"
                                 z3="0.8336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.2690"
                                 y3="-1.7906"
                                 z3="0.2907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="1.8162"
                                 y3="-1.3693"
                                 z3="-1.2613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-3.8894"
                                 y3="0.6876"
                                 z3="1.8444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-2.4675"
                                 y3="1.8391"
                                 z3="0.6804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.2543"
                                 y3="-0.5398"
                                 z3="-1.9178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="2.8392"
                                 y3="1.0845"
                                 z3="-1.6429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-3.5188"
                                 y3="0.9785"
                                 z3="-1.6392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.9006"
                                 y3="1.9667"
                                 z3="-0.2895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="3.8729"
                                 y3="1.6534"
                                 z3="0.8157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="5.3275"
                                 y3="1.7077"
                                 z3="-0.8014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.9748"
                                 y3="0.0241"
                                 z3="-1.7689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-4.5716"
                                 y3="-1.4585"
                                 z3="-1.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="4.7004"
                                 y3="-0.7379"
                                 z3="1.6480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a24"
                                 x3="6.2617"
                                 y3="0.7689"
                                 z3="1.5316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a25"
                                 x3="-6.9052"
                                 y3="0.4710"
                                 z3="0.7781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a26"
                                 x3="-6.9816"
                                 y3="-1.6234"
                                 z3="0.1695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a27"
                                 x3="-5.4500"
                                 y3="-0.9410"
                                 z3="1.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="7.5227"
                                 y3="-0.3793"
                                 z3="-0.3772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.9916"
                                 y3="-2.0582"
                                 z3="-0.4342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.3566"
                                 y3="0.5551"
                                 z3="-0.7733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.6310"
                                 y3="0.8962"
                                 z3="0.3346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.3065"
                                 y3="-0.6096"
                                 z3="-0.5127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.6065"
                                 y3="-0.2023"
                                 z3="0.7418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.2405"
                                 y3="-0.4898"
                                 z3="0.6843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.5689"
                                 y3="-0.7748"
                                 z3="-0.2887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.2050"
                                 y3="0.6901"
                                 z3="0.6661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.5701"
                                 y3="0.1495"
                                 z3="-0.9699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.2051"
                                 y3="0.8061"
                                 z3="-0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="4.5586"
                                 y3="0.8689"
                                 z3="-0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.2131"
                                 y3="-0.3128"
                                 z3="-0.6879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.4637"
                                 y3="-0.0325"
                                 z3="0.7693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.1510"
                                 y3="-0.5996"
                                 z3="0.4585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="6.3255"
                                 y3="-0.9376"
                                 z3="-0.0724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.0783"
                                 y3="-0.9778"
                                 z3="-0.9208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 1 F 27 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">713.1054864000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.175852 0.000000 2.690723 2.720862 0.000000 2.725504 3.523236 2.173394 0.000000 3.511145 2.645296 4.199292 3.615261 0.000000 2.669826 2.615018 4.664896 4.216503 2.176707 0.000000 4.203204 3.530124 3.486777 2.724882 2.267514 4.158511 0.000000 4.685575 4.203255 2.682688 2.655310 4.172458 5.684452 2.168428 0.000000 3.547435 4.175842 4.143811 2.248893 2.763201 3.516329 2.567611 3.888252 0.000000 4.241017 4.667814 5.705773 4.187241 2.685339 2.764808 3.871868 5.717065 2.173807 0.000000 5.722131 4.186952 4.198430 4.693783 3.902736 5.768452 2.642927 2.699714 5.184824 6.245298 0.000000 4.200305 2.277261 3.549774 4.239884 2.563775 3.951175 2.696669 3.497385 4.614824 5.213667 2.167216 0.000000 4.162870 5.664872 5.761918 3.913975 4.690193 4.183722 5.169518 6.260786 2.630634 2.701016 7.732926 6.813962 0.000000 2.240482 4.134404 3.937496 2.580032 4.198946 3.500464 4.575493 5.192503 2.667478 3.510491 6.799560 5.693340 2.168559 0.000000 5.837058 3.995430 4.215433 5.761760 5.198610 6.333397 4.690619 4.235680 6.840917 7.789789 2.722644 2.657705 9.054309 7.588966 0.000000 4.007350 2.656174 2.301331 4.222035 4.601480 5.241928 4.201174 3.554396 5.716160 6.859264 3.491380 2.685755 7.588995 5.841935 2.171734 0.000000 2.590086 3.933462 5.248587 4.641044 4.199632 2.260331 5.710439 6.836480 4.226280 3.642220 7.580677 5.840993 3.515315 2.688198 7.924893 6.358885 0.000000 3.907019 5.745158 6.300049 5.183503 5.704919 4.152047 6.781900 7.736559 4.642603 4.246507 9.010899 7.562321 2.685545 2.622396 9.630478 7.906609 2.169701 0.000000 5.306108 4.680850 2.648314 3.984223 5.726814 6.864222 4.182479 2.270697 5.806406 7.574482 3.535740 4.204838 7.889505 6.344562 3.525282 2.727067 7.817880 8.848386 0.000000 6.418754 5.319586 4.006000 5.833518 6.846755 7.840477 5.718656 4.192497 7.579748 9.075946 4.203357 4.691339 9.643242 7.935680 2.729352 2.699655 8.915754 10.244177 2.175735 0.000000 5.203154 6.315018 7.804250 6.855243 5.847699 3.985032 7.595634 9.060188 5.758998 4.320819 9.642766 7.930883 4.224342 4.646983 10.245713 8.878453 2.638112 2.667625 10.310770 11.467892 0.000000 4.679094 5.264743 6.937768 5.849547 4.059071 2.669270 5.913896 7.673169 4.336564 2.474648 7.957655 6.392681 3.649907 4.268493 8.918086 7.859065 2.724137 3.519321 9.186552 10.395593 2.171637 0.000000 6.829577 5.710819 4.593747 5.185588 5.746297 7.523642 3.875134 2.553203 6.193062 7.746396 2.235922 4.145033 8.709494 7.678279 3.599052 4.197050 9.017037 10.161101 2.663793 3.517638 11.234578 9.677305 0.000000 7.846349 6.870256 5.257875 6.338158 7.534097 9.041826 5.750886 3.944961 7.828842 9.546325 4.128817 5.668744 10.156244 8.835655 4.200085 4.678735 10.283778 11.373129 2.645982 2.682716 12.695667 11.352236 2.172936 0.000000 6.222539 7.724293 8.474309 6.937859 6.814723 5.542219 7.979593 9.318623 5.586084 4.480480 10.433923 9.143778 3.206082 4.644828 11.524931 10.059371 4.191491 2.719432 10.842828 12.396096 2.748194 3.525714 11.700774 13.191807 0.000000 6.863417 7.828907 9.110470 7.636717 6.437600 5.304917 7.942990 9.663355 5.877402 4.085255 10.252680 8.917008 4.208053 5.712007 11.479393 10.347252 4.693854 4.174932 11.356723 12.788777 2.735927 2.696164 11.808438 13.526397 2.182371 0.000000 5.725611 6.846274 7.608817 5.857941 5.322658 4.657882 6.339743 7.902760 4.019496 2.694501 8.852277 7.807727 2.273041 4.171825 10.317647 9.115618 4.203725 3.491442 9.706007 11.347373 3.508806 2.784828 10.152783 11.835907 2.174443 2.180528 0.000000 8.874125 7.373432 6.561568 7.970043 8.208279 9.681251 6.898533 5.636132 9.263888 10.617623 4.531205 5.858829 11.675179 10.288047 3.616856 5.067532 11.196026 12.643172 4.344643 3.058499 13.575053 12.159782 3.492192 2.559688 14.499035 14.567820 13.129081 0.000000 8.020707 6.278588 6.108297 7.171646 6.569971 8.253093 5.452879 4.850582 7.981993 9.041653 2.830131 4.311919 10.505503 9.380173 2.743140 4.612499 10.055908 11.612957 4.452765 3.841597 12.219334 10.596860 2.783154 3.453957 13.198256 12.994515 11.668297 2.272932 0.000000 1.358916 1.362031 2.346135 2.350297 2.340452 2.322402 2.974640 3.738645 2.963224 3.755831 4.447401 2.943216 4.398930 2.866670 4.875355 3.354043 3.305837 4.782741 4.649715 5.799851 5.730388 4.678214 5.753937 7.011431 6.730385 7.037426 5.800144 7.944392 6.873425 0.000000 2.348678 2.350991 1.363606 1.356700 2.995825 3.728141 2.332403 2.339036 2.867626 4.413901 3.765616 3.013982 4.770432 3.257198 4.501522 2.970204 4.596031 5.668692 3.363737 4.899606 6.987264 5.870974 4.577698 5.757933 7.561203 8.020431 6.470244 7.044792 6.168919 1.522874 0.000000 2.350352 2.311821 3.747300 3.014089 1.358200 1.364802 2.880704 4.410791 2.341293 2.359352 4.793267 3.299818 3.729614 2.961003 5.735998 4.618891 2.947089 4.427719 5.806204 7.033007 4.875719 3.412776 6.384977 7.959716 5.846307 5.805166 4.646399 8.833242 7.440892 1.525368 2.596008 0.000000 3.744133 2.966957 2.310129 2.356785 2.905353 4.412022 1.363855 1.365838 3.269509 4.777864 2.343095 2.327718 5.675611 4.557254 3.768053 2.976944 5.773400 6.936173 2.930128 4.458184 7.989429 6.548217 3.268070 4.820571 8.538366 8.723675 7.142483 6.023696 4.904737 2.592864 1.524505 3.197692 0.000000 3.009377 3.722294 4.443370 2.940410 2.356651 2.340875 3.254859 4.786824 1.364029 1.355449 5.674645 4.584288 2.334732 2.339940 6.996846 5.804966 3.031272 3.749508 6.479524 8.019410 4.497475 3.050308 7.011873 8.636530 4.763545 4.901846 3.358194 9.821358 8.454489 2.601056 3.207616 1.522996 3.858156 0.000000 4.461823 2.935772 2.973651 3.771049 3.288735 4.829514 2.340608 2.327722 4.577987 5.697789 1.362972 1.365994 6.956894 5.756471 2.355794 2.316013 6.477500 7.956711 2.969221 3.746404 8.707700 7.211155 2.880184 4.396962 9.615022 9.599069 8.231708 4.970351 3.658300 3.249926 2.633667 3.885382 1.521808 4.915108 0.000000 2.909582 4.397360 4.826763 3.306208 3.744682 2.945527 4.549247 5.688591 2.324059 2.344559 6.943160 5.759206 1.362645 1.365398 7.989390 6.482236 2.344366 2.327647 7.144718 8.717375 3.747609 3.058440 8.093124 9.506509 3.708373 4.456636 2.916477 10.831234 9.661328 3.194289 3.855809 2.585168 4.894143 1.524059 6.032868 0.000000 4.896044 3.367848 2.961619 4.498478 4.589183 5.749996 3.760729 3.010008 5.786939 6.996889 2.333187 2.338340 7.990868 6.483121 1.357121 1.364320 7.168522 8.690105 2.354097 2.354747 9.579104 8.299176 2.986379 3.726375 10.625007 10.760101 9.432365 4.031621 3.320328 3.952485 3.301150 4.956460 2.628575 6.075208 1.523406 6.990760 0.000000 3.290045 4.793318 5.730373 4.597908 4.441510 2.889172 5.742875 6.960378 3.744809 3.040268 7.949306 6.450312 2.343883 2.328416 8.686442 7.145868 1.362299 1.365709 8.224243 9.580700 2.327505 2.359753 9.284364 10.657492 2.995554 3.745255 2.959396 11.787962 10.591439 3.868188 4.904243 3.226066 6.022658 2.623589 6.958525 1.521839 7.818548 0.000000 5.788992 4.651292 3.342298 4.864313 5.768093 7.003513 4.439823 2.932830 6.440144 7.965814 2.976313 3.738361 8.661713 7.131226 2.351899 2.347536 8.231209 9.525475 1.360542 1.358548 10.704638 9.471849 2.348711 2.332637 11.501222 11.808475 10.299562 3.231875 3.280553 4.976706 3.947387 6.065560 3.240982 6.973279 2.591009 7.799456 1.524481 8.773788 0.000000 4.592128 5.706311 7.012179 5.814164 4.866698 3.313319 6.459189 7.983882 4.492259 3.029946 8.665308 7.131342 3.027462 3.747164 9.549652 8.228245 2.333041 2.335059 9.417120 10.733105 1.364643 1.356399 10.193852 11.737431 2.372067 2.362287 2.349374 12.739763 11.342667 4.934180 6.054807 3.921774 6.968730 3.278813 7.805916 2.621372 8.799878 1.520949 9.862951 0.000000 7.011311 5.789118 4.602680 5.717582 6.382274 7.940229 4.766899 3.281429 7.028524 8.565803 2.852487 4.383449 9.442185 8.149523 2.990068 3.735559 9.354587 10.608326 2.318417 2.348179 11.716866 10.294222 1.361003 1.363872 12.379147 12.560900 10.980208 2.382061 2.414653 6.049858 4.940287 6.914635 3.861034 7.718228 3.170211 8.699377 2.577530 9.784553 1.522544 10.779428 0.000000 5.755407 6.953162 7.983166 6.469902 5.761837 4.590146 7.100834 8.653724 4.868617 3.384353 9.496475 8.186967 2.948294 4.423197 10.673362 9.384869 3.717421 2.951085 10.280183 11.775693 2.319776 2.332787 10.917276 12.533932 1.348016 1.349661 1.352398 13.700985 12.262429 6.035374 6.946099 4.940902 7.772832 3.918552 8.753608 3.222629 9.853997 2.575680 10.822201 1.508689 11.632689 0.000000 7.917138 6.372918 5.712790 6.930531 6.951634 8.540751 5.618167 4.543078 8.048868 9.346365 3.194001 4.683336 10.519486 9.251682 2.802430 4.325465 10.150692 11.597733 3.676581 2.919770 12.453929 10.951315 2.374996 2.342868 13.332626 13.326956 11.888590 1.355688 1.223982 6.882578 5.996316 7.651723 4.844848 8.611009 3.766342 9.696660 3.095080 10.681582 2.526965 11.571884 1.506773 12.492364 0.000000 9.537483 7.899126 7.344578 8.769406 8.698557 10.174934 7.530107 6.448988 9.958814 11.186963 5.025708 6.283559 12.395392 11.032346 3.976032 5.676502 11.782866 13.323681 5.255857 3.846176 14.114273 12.659484 4.250470 3.516427 15.148946 15.113112 13.754563 0.981017 2.399658 8.574327 7.781400 9.400882 6.726800 10.454287 5.549257 11.515772 4.647266 12.420260 4.067056 13.310063 3.253638 14.300996 1.947744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2615423 0.0393514 0.0392719</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 z3="0.837719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.874622"
                                 y3="-0.042073"
                                 z3="-0.944011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.593939"
                                 y3="0.962655"
                                 z3="-0.25062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="4.946242"
                                 y3="0.913313"
                                 z3="-0.287123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.679018"
                                 y3="-0.062258"
                                 z3="-0.77376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="6.013365"
                                 y3="0.292687"
                                 z3="0.696548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.663515"
                                 y3="-0.734962"
                                 z3="0.256168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="6.811723"
                                 y3="-0.950594"
                                 z3="0.19485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.165824"
                                 y3="-1.336638"
                                 z3="-1.182763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 1 F 27 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">713.1054864000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.278762 0.000000 2.666509 2.738296 0.000000 2.734856 3.626548 2.280125 0.000000 3.627830 2.747617 4.411654 3.817105 0.000000 2.741203 2.663131 4.759262 4.409012 2.278106 0.000000 4.403875 3.799769 3.630030 2.760785 2.728473 4.627134 0.000000 4.759401 4.420587 2.756803 2.653666 4.637656 6.053311 2.277602 0.000000 3.803122 4.411466 4.643423 2.747496 2.747276 3.627001 2.849868 4.415335 0.000000 4.400593 4.757396 6.055899 4.642593 2.660861 2.737063 4.428488 6.330324 2.280316 0.000000 6.056653 4.644452 4.391949 4.764762 4.458490 6.359829 2.674232 2.742125 5.503347 6.779434 0.000000 4.638449 2.741042 3.785327 4.411517 2.873571 4.451260 2.737777 3.627671 4.847323 5.508311 2.280542 0.000000 4.635087 6.056781 6.359447 4.450196 4.761216 4.400020 5.497662 6.749733 2.671510 2.735535 8.138055 7.251630 0.000000 2.741197 4.644963 4.449016 2.853254 4.417899 3.810027 4.840198 5.478598 2.747294 3.626367 7.245699 6.306341 2.281561 0.000000 6.371798 4.479895 4.624996 6.053240 5.528418 6.806880 4.752312 4.400461 7.247591 8.149124 2.702850 2.676166 9.664312 8.383293 0.000000 4.458883 2.872915 2.745817 4.657683 4.858675 5.511230 4.425593 3.846721 6.317899 7.255755 3.621359 2.735354 8.391262 6.762299 2.285774 0.000000 2.868700 4.438294 5.513498 4.854319 4.635606 2.724115 6.299364 7.247328 4.421125 3.792294 8.380063 6.744858 3.628092 2.774247 8.873922 7.123220 0.000000 4.426662 6.335039 6.761382 5.484796 6.046988 4.623226 7.227876 8.100748 4.756087 4.393995 9.643281 8.363724 2.732092 2.659003 10.566575 8.846313 2.280370 0.000000 5.530302 4.896545 2.880718 4.427495 6.329594 7.281257 4.639983 2.731107 6.732399 8.380035 3.780713 4.430247 8.842253 7.104694 3.635089 2.828445 8.380577 9.566543 0.000000 6.735972 5.490434 4.387919 6.303809 7.242224 8.117446 6.045156 4.632048 8.342487 9.632514 4.391534 4.754759 10.528261 8.802237 2.748232 2.653174 9.546670 11.080462 2.277523 0.000000 5.549574 6.830815 8.175491 7.254845 6.377718 4.496361 8.374763 9.659240 6.046217 4.618999 10.598851 8.898744 4.336540 4.759652 11.225501 9.646669 2.702914 2.698515 11.021831 12.154646 0.000000 4.893031 5.547436 7.297329 6.349557 4.478986 2.907025 6.770505 8.406511 4.678486 2.759213 8.897180 7.160322 3.810631 4.457895 9.651564 8.404255 2.765975 3.635707 9.967942 10.986651 2.282895 0.000000 7.285794 6.344176 4.881031 5.540165 6.779857 8.410761 4.483752 2.915566 7.134739 8.874522 2.737518 4.658108 9.607299 8.376552 3.758340 4.451437 9.939184 10.977282 2.731283 3.625485 12.388248 10.982115 0.000000 8.262739 7.311515 5.645743 6.927453 8.418757 9.724049 6.424294 4.594904 8.949650 10.636567 4.575159 6.025072 11.276339 9.729467 4.238924 4.788637 11.091527 12.265183 2.795692 2.695888 13.688520 12.456880 2.278324 0.000000 6.689270 8.168520 8.960037 7.354066 7.003978 5.892255 8.412515 9.769624 5.617619 4.547583 10.975694 9.742364 3.124588 4.695662 12.234623 10.839909 4.339838 2.795961 11.659903 13.179235 2.925835 3.650538 12.624048 14.210791 0.000000 7.329572 8.317920 9.739978 8.397685 6.970886 5.717602 8.946200 10.615509 6.392409 4.580491 11.310514 9.795810 4.509589 6.006435 12.366475 11.145207 4.802848 4.249862 12.438818 13.666629 2.671797 2.865496 13.321740 14.934318 2.268211 0.000000 6.350466 7.274648 8.410242 6.771700 5.495158 4.875221 7.086932 8.827829 4.444297 2.852458 9.569137 8.352144 2.764331 4.698584 10.978867 9.927996 4.482611 3.891663 10.926130 12.318486 3.630670 2.776227 11.519476 13.288020 2.273292 2.262782 0.000000 9.014678 7.428436 6.728385 8.189599 8.464366 9.854925 7.012970 5.913686 9.745344 10.997694 4.526146 5.647994 12.237651 10.856010 3.156125 4.765388 11.720323 13.242201 4.380336 2.915960 14.189866 12.693064 3.600548 2.739885 15.017581 15.345142 13.815589 0.000000 8.850704 7.293464 6.723037 7.574401 7.547340 9.347459 5.794839 5.095199 8.644013 9.943441 3.181776 4.952137 11.274879 10.254940 3.315264 5.209834 11.380032 12.714214 4.729271 4.267395 13.688333 11.994959 2.730023 3.437621 14.150343 14.468332 12.738263 2.340119 0.000000 1.415203 1.413687 2.392179 2.416043 2.419822 2.393815 3.183032 3.902824 3.191736 3.900549 4.783403 3.296479 4.784772 3.304718 5.299645 3.708251 3.700061 5.269099 4.978738 6.110611 6.183852 5.001675 6.343029 7.544294 7.133871 7.578020 6.337851 8.073862 7.695569 0.000000 2.392914 2.419183 1.415220 1.414014 3.196528 3.904576 2.419280 2.392915 3.297865 4.780606 3.900596 3.185464 5.283647 3.693657 4.784003 3.317725 4.959511 6.123742 3.704913 5.245206 7.476746 6.354347 4.989624 6.261357 8.022185 8.741737 7.244727 7.166481 6.711725 1.584843 0.000000 2.415534 2.392761 3.903086 3.193312 1.413723 1.414984 3.284155 4.773311 2.418594 2.390600 5.285606 3.697737 3.904160 3.198833 6.159452 4.961687 3.299531 4.773756 6.326561 7.424798 5.316427 3.743799 7.254769 8.729296 6.099655 6.300812 4.973471 9.070520 8.384035 1.584535 2.781884 0.000000 3.903507 3.197848 2.416772 2.394493 3.302655 4.783506 1.415014 1.412773 3.683398 5.273460 2.394101 2.416665 6.132781 4.942913 3.900142 3.216547 6.309496 7.426878 3.302022 4.766187 8.674305 7.263942 3.734269 5.369124 9.019779 9.627268 7.933728 6.119491 5.313049 2.781771 1.584293 3.548432 0.000000 3.182803 3.900839 4.779943 3.296183 2.393044 2.415225 3.677479 5.255652 1.413507 1.415619 6.138583 4.951948 2.394509 2.419426 7.455963 6.314592 3.195032 3.896250 7.221309 8.619642 4.785443 3.344054 7.961580 9.612931 4.857976 5.370310 3.718877 10.212674 9.312635 2.778264 3.546055 1.583668 4.281048 0.000000 4.777538 3.301627 3.168280 3.898882 3.704440 5.284630 2.393960 2.418184 4.945164 6.137901 1.414466 1.416118 7.443632 6.298403 2.387432 2.421041 7.221303 8.633174 3.195590 3.891781 9.557951 7.983236 3.322382 4.779508 10.185642 10.526993 8.940349 4.878630 4.159468 3.547413 2.772819 4.292169 1.582885 5.348693 0.000000 3.284403 4.774332 5.274641 3.684424 3.901749 3.182574 4.935986 6.108418 2.394941 2.414485 7.441667 6.302080 1.418274 1.411965 8.657323 7.227069 2.424659 2.386789 7.928290 9.473772 3.887441 3.229917 8.963671 10.480257 3.741325 4.767051 3.360619 11.335545 10.575426 3.544493 4.283111 2.778808 5.340179 1.583955 6.562968 0.000000 5.267054 3.695742 3.260584 4.762929 4.959288 6.139099 3.902193 3.193497 6.293811 7.441790 2.409884 2.396395 8.641493 7.204277 1.426252 1.409231 7.928908 9.490641 2.433165 2.383988 10.403965 8.986198 3.207433 3.871845 11.302762 11.648079 10.213932 3.795557 3.862498 4.282791 3.533996 5.350732 2.777926 6.562946 1.582623 7.631188 0.000000 3.680599 5.265581 6.129909 4.938506 4.770342 3.281125 6.284508 7.418510 3.899665 3.173797 8.643043 7.212164 2.406421 2.398010 9.528148 7.936408 1.413043 1.415170 8.941775 10.312048 2.385681 2.439776 10.232030 11.595538 3.064221 3.880389 3.273783 12.335846 11.752940 4.282290 5.343581 3.541897 6.558311 2.774902 7.636301 1.581314 8.556097 0.000000 6.124136 4.954208 3.664696 5.252655 6.306452 7.442894 4.775792 3.298020 7.198866 8.637958 3.167349 3.898916 9.499508 7.910203 2.399958 2.410271 8.932899 10.323050 1.414064 1.413274 11.512574 10.249947 2.423077 2.399010 12.283234 12.839141 11.338661 3.117276 3.614360 5.344244 4.273988 6.565226 3.542368 7.630899 2.771567 8.549722 1.578808 9.540379 0.000000 4.950013 6.135453 7.441771 6.286193 5.260583 3.691284 7.184361 8.615464 4.754010 3.258168 9.506379 7.930417 3.136719 3.895943 10.378730 8.949402 2.402070 2.410092 10.217357 11.444955 1.414078 1.411471 11.356796 12.807598 2.457546 2.418873 2.457540 13.321048 12.646343 5.350587 6.562637 4.282941 7.629594 3.530406 8.564628 2.762690 9.555178 1.581619 10.681045 0.000000 7.436484 6.272011 4.953364 6.139755 7.168144 8.609482 5.245812 3.718140 7.901745 9.470659 3.191859 4.695324 10.341769 8.932559 3.036020 3.876187 10.197532 11.453246 2.427487 2.419627 12.722280 11.346515 1.410758 1.420204 13.257640 13.848583 12.190305 2.394191 2.476236 6.548829 5.343366 7.610281 4.268658 8.538814 3.481395 9.539606 2.716196 10.670562 1.578460 11.789810 0.000000 6.241399 7.403686 8.570599 7.106582 6.078360 4.931926 7.820583 9.386216 5.159721 3.614608 10.279667 8.890274 3.126072 4.671150 11.444191 10.166145 3.876912 3.111377 11.259610 12.613003 2.400622 2.418910 12.153520 13.768681 1.397688 1.397749 1.398093 14.338961 13.457047 6.511280 7.560727 5.297905 8.477093 4.203142 9.491639 3.445878 10.628869 2.724313 11.738758 1.575600 12.726087 0.000000 8.424663 6.931060 6.133372 7.289730 7.624047 9.210417 5.912601 4.858388 8.709519 10.069636 3.394248 4.922291 11.262348 10.014605 2.868337 4.522076 11.090559 12.476701 3.864572 3.131863 13.519717 11.965834 2.415660 2.426498 14.127091 14.519011 12.869523 1.377526 1.237657 7.393943 6.371272 8.290362 5.147221 9.303811 4.001635 10.462197 3.278563 11.573595 2.680758 12.559696 1.560393 13.477103 0.000000 9.747048 8.027567 7.566758 8.984718 8.936748 10.384170 7.603044 6.704538 10.369893 11.510445 5.008971 6.086392 12.904847 11.612101 3.592289 5.451645 12.384378 13.962879 5.336873 3.799826 14.789583 13.205161 4.364175 3.664320 15.649722 15.869499 14.351162 0.995586 2.481188 8.745190 7.923871 9.646864 6.818629 10.816324 5.477108 12.010681 4.488576 12.998738 4.028667 13.909385 3.289314 14.911131 1.969882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2409712 0.0336188 0.0334384</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= 378 379 380 381 381 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 33930 NPrTT= 184827 LenC2= 21733 LenP2D= 64941.</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= 432 RedAO= T EigKep= 1.89D-03 NBF= 432</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432</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= 374 375 375 375 375 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.09376859088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3375.67681938472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.416949206161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.68395773083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.007138346107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.59649083774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087466893086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.79865902095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202168183205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83483525974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036176238793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83625577893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001420519191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83642045856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164679630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83644005902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019600458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674038863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300329604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674920025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008811623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674813191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001068338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674967078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001538874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674968482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674969044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674969062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.83674969063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3376.83674969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.369012182348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.263667325856e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.577537952765e+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=      583694 IEndB=      583694 NGot=   939524096 MDV=   939144099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939144099 LenY=   938957034</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">1.02790974e+00 -2.47683940e-01 -4.17705904e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009267189 0.035898973 -0.016943576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014322353 -0.001569387 -0.038209127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012404697 0.040431764 -0.011259749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009037533 0.019495687 0.034117645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009512356 -0.039644318 -0.000343903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014857359 -0.013970475 -0.034971339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011015546 -0.033945323 0.021096592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009472670 0.012663903 0.036062015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011530697 -0.005387928 0.037941871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020181486 -0.040650800 0.001181465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008792377 -0.035996688 0.013527860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012042916 -0.023090430 -0.031793782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014222198 0.004800488 0.037739144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010743153 0.036347158 0.007428595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024344280 -0.026986218 -0.028010961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012335044 0.030614580 -0.028492196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010348121 0.010977882 -0.037373274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024241952 0.035003510 0.012551057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015206750 0.034217051 0.021721041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026399370 0.021474385 -0.030664849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026174733 0.016336762 -0.032710387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021348614 -0.040551326 -0.010167100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007784329 -0.020393589 0.032148016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026221082 0.030338302 0.022326568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025934166 0.039087387 0.005876763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024668410 -0.032410596 -0.015803878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014932300 -0.024404786 0.034717851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008640716 0.023563244 0.006186852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011219296 -0.030397791 -0.005408716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572886 -0.005532972 0.007496102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008118683 -0.005625151 -0.009370287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003364874 0.006032222 0.003109132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960372 0.002877226 0.005067894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800886 0.009120147 -0.005715990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133346 -0.002662219 -0.004496321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001359969 -0.002844498 -0.002285670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006383639 0.008500116 0.013591074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401802 -0.003829894 0.002577590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306460 -0.012056778 0.004880260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004121905 0.005042141 0.002034507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015328091 0.000756401 -0.012570251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738865 -0.001817977 0.006172649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014715045 -0.011872374 -0.006221200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005224329 -0.007937812 -0.006739986</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040650800</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020010399</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98977291392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981247742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039563496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981153576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000941662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981293148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001395729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981291804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981294929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981295028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98981295015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000126</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">-3376.98981295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.363551384695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.175887684739e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.142721311644e+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=      583694 IEndB=      583694 NGot=   939524096 MDV=   939144099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939144099 LenY=   938957034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="432">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432</array>
                     <array dataType="xsd:string" dictRef="x:label" size="432">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.363551384695D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18407.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 19:40:54 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="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.097738 -0.100361 -0.104769 -0.092774 -0.095308 -0.104904 -0.103848 -0.100896 -0.102098 -0.097905 -0.091725 -0.106544 -0.099791 -0.102222 -0.099555 -0.107704 -0.101359 -0.098995 -0.108255 -0.101245 -0.104784 -0.100768 -0.112199 -0.113330 -0.103055 -0.101639 -0.113992 -0.360322 -0.163130 0.199655 0.202833 0.196706 0.199169 0.198242 0.200473 0.202609 0.201541 0.223613 0.225601 0.161663 0.222360 0.339101 0.107435 0.410215</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C C H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.78704487e-01 -4.35403001e-01 -6.17014192e-01</array>
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               </property>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H1F27O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8787045 -0.435403 -0.6170142</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
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                     </property>
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                     </property>
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                        x3="-1.74352655"
                        y3="-0.72077826"
                        z3="1.81059079"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-3.21789782"
                        y3="-1.80925727"
                        z3="0.45365149"/>
                  <atom elementType="F"
                        id="a11"
                        x3="3.55546956"
                        y3="-1.74333946"
                        z3="0.73270411"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.08938758"
                        y3="-1.63930611"
                        z3="-1.01104322"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.2449904"
                        y3="0.19697782"
                        z3="2.00389493"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-2.79237095"
                        y3="1.72696816"
                        z3="1.13524737"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.61685996"
                        y3="-1.03458562"
                        z3="-1.64984008"/>
                  <atom elementType="F"
                        id="a16"
                        x3="3.16540289"
                        y3="0.71354438"
                        z3="-1.89898919"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-3.90306669"
                        y3="1.43316151"
                        z3="-1.38992152"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-5.29597746"
                        y3="2.05936553"
                        z3="0.30352268"/>
                  <atom elementType="F"
                        id="a19"
                        x3="4.26958207"
                        y3="1.95354516"
                        z3="0.39083279"/>
                  <atom elementType="F"
                        id="a20"
                        x3="5.64334993"
                        y3="1.49911609"
                        z3="-1.36796452"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-6.47874259"
                        y3="0.66787566"
                        z3="-1.6831342"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-5.03331469"
                        y3="-1.08914399"
                        z3="-1.49543953"/>
                  <atom elementType="F"
                        id="a23"
                        x3="5.35866973"
                        y3="-0.04592923"
                        z3="1.89944051"/>
                  <atom elementType="F"
                        id="a24"
                        x3="6.92827485"
                        y3="1.33670982"
                        z3="0.99643952"/>
                  <atom elementType="F"
                        id="a25"
                        x3="-7.23772209"
                        y3="0.21460808"
                        z3="1.10595324"/>
                  <atom elementType="F"
                        id="a26"
                        x3="-7.68677182"
                        y3="-1.37219232"
                        z3="-0.45135275"/>
                  <atom elementType="F"
                        id="a27"
                        x3="-6.00887772"
                        y3="-1.6964905"
                        z3="1.03178089"/>
                  <atom elementType="O"
                        id="a28"
                        x3="7.63225533"
                        y3="-0.56771315"
                        z3="-0.84327624"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.71901035"
                        y3="-2.08086985"
                        z3="0.6905085"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.36356288"
                        y3="0.54987899"
                        z3="-0.77171663"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.71740246"
                        y3="0.90236463"
                        z3="0.33236494"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.43452661"
                        y3="-0.60295696"
                        z3="-0.58528748"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.77142592"
                        y3="-0.15250286"
                        z3="0.86740971"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.47681896"
                        y3="-0.61290243"
                        z3="0.60699266"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.82116937"
                        y3="-0.85460608"
                        z3="-0.08685098"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.52158715"
                        y3="0.55506099"
                        z3="0.83771946"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.87462171"
                        y3="-0.04207265"
                        z3="-0.94401071"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.59393932"
                        y3="0.96265493"
                        z3="-0.25061994"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.94624232"
                        y3="0.9133129"
                        z3="-0.28712319"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.67901825"
                        y3="-0.06225788"
                        z3="-0.7737599"/>
                  <atom elementType="C"
                        id="a41"
                        x3="6.01336522"
                        y3="0.2926871"
                        z3="0.69654798"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.66351523"
                        y3="-0.73496178"
                        z3="0.25616773"/>
                  <atom elementType="C"
                        id="a43"
                        x3="6.81172278"
                        y3="-0.95059448"
                        z3="0.19484981"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.16582371"
                        y3="-1.33663808"
                        z3="-1.18276311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">713.1054864000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067822</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14HF27O2)]</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="-1.07811"
                        y3="1.74922"
                        z3="-1.00367"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.33283"
                        y3="0.23791"
                        z3="-1.96177"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.44744"
                        y3="1.99866"
                        z3="-0.18535"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.01721"
                        y3="1.36103"
                        z3="1.47201"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.73076"
                        y3="-1.8255"
                        z3="-0.49189"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-2.17691"
                        y3="-0.63604"
                        z3="-1.78943"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.04635"
                        y3="-1.20075"
                        z3="1.48198"/>
                  <atom elementType="F"
                        id="a8"
                        x3="2.49645"
                        y3="0.50903"
                        z3="1.8836"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.74353"
                        y3="-0.72078"
                        z3="1.81059"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-3.2179"
                        y3="-1.80926"
                        z3="0.45365"/>
                  <atom elementType="F"
                        id="a11"
                        x3="3.55547"
                        y3="-1.74334"
                        z3="0.7327"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.08939"
                        y3="-1.63931"
                        z3="-1.01104"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.24499"
                        y3="0.19698"
                        z3="2.00389"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-2.79237"
                        y3="1.72697"
                        z3="1.13525"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.61686"
                        y3="-1.03459"
                        z3="-1.64984"/>
                  <atom elementType="F"
                        id="a16"
                        x3="3.1654"
                        y3="0.71354"
                        z3="-1.89899"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-3.90307"
                        y3="1.43316"
                        z3="-1.38992"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-5.29598"
                        y3="2.05937"
                        z3="0.30352"/>
                  <atom elementType="F"
                        id="a19"
                        x3="4.26958"
                        y3="1.95355"
                        z3="0.39083"/>
                  <atom elementType="F"
                        id="a20"
                        x3="5.64335"
                        y3="1.49912"
                        z3="-1.36797"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-6.47874"
                        y3="0.66788"
                        z3="-1.68313"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-5.03331"
                        y3="-1.08914"
                        z3="-1.49544"/>
                  <atom elementType="F"
                        id="a23"
                        x3="5.35867"
                        y3="-0.04593"
                        z3="1.89944"/>
                  <atom elementType="F"
                        id="a24"
                        x3="6.92828"
                        y3="1.33671"
                        z3="0.99644"/>
                  <atom elementType="F"
                        id="a25"
                        x3="-7.23772"
                        y3="0.21461"
                        z3="1.10595"/>
                  <atom elementType="F"
                        id="a26"
                        x3="-7.68677"
                        y3="-1.37219"
                        z3="-0.45135"/>
                  <atom elementType="F"
                        id="a27"
                        x3="-6.00888"
                        y3="-1.69649"
                        z3="1.03178"/>
                  <atom elementType="O"
                        id="a28"
                        x3="7.63226"
                        y3="-0.56771"
                        z3="-0.84328"/>
                  <atom elementType="O"
                        id="a29"
                        x3="6.71901"
                        y3="-2.08087"
                        z3="0.69051"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.36356"
                        y3="0.54988"
                        z3="-0.77172"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.7174"
                        y3="0.90237"
                        z3="0.33237"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.43453"
                        y3="-0.60296"
                        z3="-0.58529"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.77143"
                        y3="-0.1525"
                        z3="0.86741"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.47682"
                        y3="-0.6129"
                        z3="0.60699"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.82117"
                        y3="-0.85461"
                        z3="-0.08685"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.52159"
                        y3="0.55506"
                        z3="0.83772"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.87462"
                        y3="-0.04207"
                        z3="-0.94401"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.59394"
                        y3="0.96266"
                        z3="-0.25062"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.94624"
                        y3="0.91331"
                        z3="-0.28712"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.67902"
                        y3="-0.06226"
                        z3="-0.77376"/>
                  <atom elementType="C"
                        id="a41"
                        x3="6.01337"
                        y3="0.29269"
                        z3="0.69655"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.66352"
                        y3="-0.73496"
                        z3="0.25617"/>
                  <atom elementType="C"
                        id="a43"
                        x3="6.81172"
                        y3="-0.95059"
                        z3="0.19485"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.16582"
                        y3="-1.33664"
                        z3="-1.18276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <formula concise="C 14 H 1 F 27 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">713.1054864000004</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/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/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-17444.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=000067822-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=7GB</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">000067822</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000216 0.000086 0.083311 0.026108</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">-2.787481e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6875.6143375094</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1036</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">172</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.078113"
                                 y3="1.749218"
                                 z3="-1.003674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.33283"
                                 y3="0.23791"
                                 z3="-1.961768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.447435"
                                 y3="1.998664"
                                 z3="-0.185348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.017208"
                                 y3="1.361027"
                                 z3="1.472011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.730758"
                                 y3="-1.825496"
                                 z3="-0.491892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.176908"
                                 y3="-0.636035"
                                 z3="-1.789428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.046346"
                                 y3="-1.200752"
                                 z3="1.481978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.496452"
                                 y3="0.509033"
                                 z3="1.883595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.743527"
                                 y3="-0.720778"
                                 z3="1.810591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.217898"
                                 y3="-1.809257"
                                 z3="0.453651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.55547"
                                 y3="-1.743339"
                                 z3="0.732704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.089388"
                                 y3="-1.639306"
                                 z3="-1.011043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.24499"
                                 y3="0.196978"
                                 z3="2.003895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-2.792371"
                                 y3="1.726968"
                                 z3="1.135247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.61686"
                                 y3="-1.034586"
                                 z3="-1.64984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.165403"
                                 y3="0.713544"
                                 z3="-1.898989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-3.903067"
                                 y3="1.433162"
                                 z3="-1.389922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-5.295977"
                                 y3="2.059366"
                                 z3="0.303523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="4.269582"
                                 y3="1.953545"
                                 z3="0.390833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="5.64335"
                                 y3="1.499116"
                                 z3="-1.367965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-6.478743"
                                 y3="0.667876"
                                 z3="-1.683134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-5.033315"
                                 y3="-1.089144"
                                 z3="-1.49544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="5.35867"
                                 y3="-0.045929"
                                 z3="1.899441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a24"
                                 x3="6.928275"
                                 y3="1.33671"
                                 z3="0.99644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a25"
                                 x3="-7.237722"
                                 y3="0.214608"
                                 z3="1.105953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a26"
                                 x3="-7.686772"
                                 y3="-1.372192"
                                 z3="-0.451353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a27"
                                 x3="-6.008878"
                                 y3="-1.69649"
                                 z3="1.031781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="7.632255"
                                 y3="-0.567713"
                                 z3="-0.843276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="6.71901"
                                 y3="-2.08087"
                                 z3="0.690508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.363563"
                                 y3="0.549879"
                                 z3="-0.771717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.717402"
                                 y3="0.902365"
                                 z3="0.332365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.434527"
                                 y3="-0.602957"
                                 z3="-0.585287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.771426"
                                 y3="-0.152503"
                                 z3="0.86741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.476819"
                                 y3="-0.612902"
                                 z3="0.606993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.821169"
                                 y3="-0.854606"
                                 z3="-0.086851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.521587"
                                 y3="0.555061"
                                 z3="0.837719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.874622"
                                 y3="-0.042073"
                                 z3="-0.944011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.593939"
                                 y3="0.962655"
                                 z3="-0.25062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="4.946242"
                                 y3="0.913313"
                                 z3="-0.287123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.679018"
                                 y3="-0.062258"
                                 z3="-0.77376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="6.013365"
                                 y3="0.292687"
                                 z3="0.696548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.663515"
                                 y3="-0.734962"
                                 z3="0.256168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="6.811723"
                                 y3="-0.950594"
                                 z3="0.19485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.165824"
                                 y3="-1.336638"
                                 z3="-1.182763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 1 F 27 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">713.1054864000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.278762 0.000000 2.666510 2.738296 0.000000 2.734856 3.626548 2.280125 0.000000 3.627831 2.747617 4.411654 3.817106 0.000000 2.741203 2.663131 4.759262 4.409012 2.278106 0.000000 4.403875 3.799768 3.630029 2.760785 2.728473 4.627134 0.000000 4.759401 4.420586 2.756803 2.653667 4.637655 6.053311 2.277601 0.000000 3.803123 4.411466 4.643423 2.747496 2.747277 3.627001 2.849869 4.415335 0.000000 4.400593 4.757395 6.055899 4.642593 2.660861 2.737063 4.428489 6.330324 2.280316 0.000000 6.056654 4.644452 4.391949 4.764762 4.458490 6.359829 2.674232 2.742125 5.503348 6.779434 0.000000 4.638449 2.741042 3.785327 4.411517 2.873571 4.451260 2.737776 3.627670 4.847324 5.508312 2.280542 0.000000 4.635087 6.056781 6.359446 4.450196 4.761216 4.400020 5.497662 6.749733 2.671509 2.735535 8.138055 7.251630 0.000000 2.741197 4.644963 4.449016 2.853254 4.417899 3.810026 4.840198 5.478598 2.747294 3.626366 7.245699 6.306341 2.281561 0.000000 6.371798 4.479895 4.624997 6.053240 5.528418 6.806880 4.752312 4.400460 7.247591 8.149124 2.702850 2.676166 9.664311 8.383293 0.000000 4.458883 2.872915 2.745817 4.657683 4.858674 5.511230 4.425593 3.846721 6.317900 7.255754 3.621358 2.735354 8.391261 6.762299 2.285774 0.000000 2.868701 4.438295 5.513498 4.854320 4.635607 2.724116 6.299365 7.247329 4.421126 3.792295 8.380064 6.744859 3.628093 2.774247 8.873922 7.123220 0.000000 4.426662 6.335039 6.761382 5.484795 6.046988 4.623226 7.227876 8.100747 4.756086 4.393995 9.643281 8.363724 2.732092 2.659003 10.566575 8.846313 2.280370 0.000000 5.530302 4.896545 2.880718 4.427495 6.329594 7.281256 4.639982 2.731107 6.732399 8.380035 3.780712 4.430246 8.842253 7.104693 3.635089 2.828445 8.380577 9.566543 0.000000 6.735972 5.490434 4.387919 6.303809 7.242224 8.117446 6.045156 4.632049 8.342488 9.632514 4.391534 4.754759 10.528261 8.802237 2.748232 2.653174 9.546670 11.080462 2.277524 0.000000 5.549574 6.830815 8.175491 7.254845 6.377718 4.496361 8.374764 9.659240 6.046217 4.618999 10.598852 8.898745 4.336540 4.759652 11.225502 9.646669 2.702914 2.698515 11.021832 12.154646 0.000000 4.893031 5.547436 7.297330 6.349558 4.478986 2.907026 6.770506 8.406512 4.678487 2.759213 8.897181 7.160322 3.810631 4.457895 9.651564 8.404256 2.765976 3.635708 9.967942 10.986652 2.282895 0.000000 7.285795 6.344176 4.881031 5.540166 6.779857 8.410762 4.483752 2.915566 7.134740 8.874523 2.737518 4.658108 9.607299 8.376552 3.758340 4.451437 9.939185 10.977282 2.731283 3.625486 12.388249 10.982116 0.000000 8.262740 7.311515 5.645743 6.927453 8.418757 9.724050 6.424294 4.594905 8.949651 10.636567 4.575158 6.025072 11.276338 9.729467 4.238925 4.788638 11.091528 12.265183 2.795692 2.695889 13.688520 12.456880 2.278324 0.000000 6.689270 8.168520 8.960037 7.354066 7.003978 5.892254 8.412516 9.769624 5.617619 4.547583 10.975694 9.742364 3.124589 4.695661 12.234623 10.839909 4.339838 2.795961 11.659903 13.179235 2.925834 3.650538 12.624048 14.210791 0.000000 7.329572 8.317920 9.739978 8.397686 6.970887 5.717602 8.946201 10.615509 6.392409 4.580490 11.310515 9.795811 4.509590 6.006434 12.366475 11.145207 4.802848 4.249862 12.438818 13.666629 2.671796 2.865496 13.321740 14.934318 2.268211 0.000000 6.350466 7.274648 8.410242 6.771700 5.495159 4.875221 7.086933 8.827829 4.444297 2.852459 9.569138 8.352144 2.764331 4.698584 10.978867 9.927996 4.482612 3.891663 10.926130 12.318486 3.630670 2.776227 11.519476 13.288020 2.273292 2.262782 0.000000 9.014677 7.428436 6.728385 8.189599 8.464365 9.854925 7.012970 5.913686 9.745344 10.997694 4.526145 5.647994 12.237650 10.856009 3.156125 4.765387 11.720323 13.242201 4.380335 2.915960 14.189866 12.693064 3.600548 2.739885 15.017581 15.345142 13.815589 0.000000 8.850704 7.293463 6.723037 7.574401 7.547339 9.347459 5.794838 5.095199 8.644013 9.943441 3.181775 4.952136 11.274878 10.254940 3.315264 5.209834 11.380032 12.714213 4.729271 4.267394 13.688333 11.994959 2.730024 3.437621 14.150342 14.468332 12.738263 2.340118 0.000000 1.415203 1.413686 2.392179 2.416043 2.419822 2.393814 3.183032 3.902824 3.191737 3.900548 4.783404 3.296479 4.784771 3.304718 5.299646 3.708252 3.700061 5.269099 4.978738 6.110611 6.183852 5.001675 6.343029 7.544295 7.133871 7.578020 6.337851 8.073861 7.695569 0.000000 2.392913 2.419182 1.415220 1.414014 3.196528 3.904576 2.419280 2.392915 3.297865 4.780606 3.900596 3.185464 5.283646 3.693656 4.784003 3.317726 4.959511 6.123742 3.704913 5.245207 7.476746 6.354347 4.989625 6.261357 8.022185 8.741737 7.244727 7.166481 6.711725 1.584843 0.000000 2.415534 2.392762 3.903087 3.193312 1.413724 1.414984 3.284155 4.773311 2.418593 2.390599 5.285607 3.697738 3.904160 3.198832 6.159453 4.961688 3.299531 4.773756 6.326561 7.424799 5.316427 3.743799 7.254769 8.729297 6.099654 6.300812 4.973471 9.070520 8.384035 1.584535 2.781884 0.000000 3.903507 3.197848 2.416772 2.394493 3.302655 4.783506 1.415013 1.412772 3.683398 5.273460 2.394101 2.416665 6.132780 4.942913 3.900143 3.216547 6.309497 7.426878 3.302022 4.766187 8.674306 7.263942 3.734269 5.369124 9.019779 9.627268 7.933728 6.119490 5.313048 2.781772 1.584294 3.548432 0.000000 3.182803 3.900839 4.779943 3.296183 2.393044 2.415226 3.677480 5.255652 1.413507 1.415619 6.138583 4.951948 2.394508 2.419425 7.455964 6.314592 3.195032 3.896250 7.221309 8.619642 4.785444 3.344055 7.961581 9.612931 4.857976 5.370310 3.718877 10.212673 9.312635 2.778264 3.546054 1.583668 4.281048 0.000000 4.777537 3.301626 3.168280 3.898882 3.704439 5.284630 2.393959 2.418183 4.945164 6.137901 1.414466 1.416117 7.443632 6.298403 2.387432 2.421040 7.221304 8.633173 3.195590 3.891782 9.557951 7.983236 3.322383 4.779509 10.185641 10.526993 8.940349 4.878630 4.159468 3.547413 2.772819 4.292169 1.582884 5.348693 0.000000 3.284403 4.774332 5.274641 3.684424 3.901749 3.182573 4.935986 6.108418 2.394941 2.414484 7.441667 6.302080 1.418274 1.411965 8.657323 7.227069 2.424659 2.386788 7.928290 9.473772 3.887441 3.229917 8.963672 10.480257 3.741326 4.767051 3.360619 11.335544 10.575426 3.544492 4.283110 2.778808 5.340179 1.583955 6.562968 0.000000 5.267055 3.695742 3.260585 4.762929 4.959288 6.139099 3.902192 3.193497 6.293812 7.441790 2.409883 2.396395 8.641493 7.204278 1.426252 1.409231 7.928909 9.490641 2.433165 2.383988 10.403965 8.986199 3.207434 3.871846 11.302762 11.648080 10.213933 3.795557 3.862498 4.282792 3.533997 5.350732 2.777926 6.562946 1.582623 7.631189 0.000000 3.680598 5.265580 6.129908 4.938505 4.770342 3.281125 6.284508 7.418510 3.899665 3.173796 8.643043 7.212164 2.406422 2.398009 9.528148 7.936408 1.413043 1.415170 8.941774 10.312048 2.385682 2.439776 10.232030 11.595538 3.064221 3.880389 3.273783 12.335846 11.752939 4.282290 5.343580 3.541896 6.558311 2.774901 7.636300 1.581314 8.556097 0.000000 6.124136 4.954208 3.664696 5.252654 6.306452 7.442894 4.775791 3.298019 7.198866 8.637958 3.167348 3.898915 9.499508 7.910202 2.399958 2.410271 8.932899 10.323049 1.414064 1.413274 11.512574 10.249947 2.423077 2.399011 12.283234 12.839141 11.338661 3.117276 3.614360 5.344244 4.273988 6.565226 3.542367 7.630898 2.771567 8.549722 1.578808 9.540378 0.000000 4.950013 6.135453 7.441771 6.286193 5.260583 3.691284 7.184361 8.615464 4.754010 3.258167 9.506379 7.930417 3.136719 3.895943 10.378730 8.949402 2.402070 2.410093 10.217357 11.444955 1.414078 1.411471 11.356796 12.807598 2.457546 2.418874 2.457539 13.321047 12.646342 5.350587 6.562637 4.282941 7.629594 3.530406 8.564627 2.762690 9.555178 1.581619 10.681044 0.000000 7.436484 6.272011 4.953364 6.139755 7.168144 8.609482 5.245811 3.718140 7.901745 9.470659 3.191858 4.695323 10.341768 8.932559 3.036020 3.876186 10.197532 11.453246 2.427486 2.419627 12.722280 11.346515 1.410758 1.420204 13.257640 13.848583 12.190305 2.394191 2.476236 6.548829 5.343366 7.610281 4.268657 8.538813 3.481395 9.539606 2.716196 10.670561 1.578460 11.789810 0.000000 6.241399 7.403686 8.570598 7.106582 6.078360 4.931926 7.820584 9.386215 5.159720 3.614607 10.279668 8.890274 3.126072 4.671149 11.444191 10.166145 3.876912 3.111378 11.259610 12.613003 2.400622 2.418910 12.153520 13.768681 1.397688 1.397749 1.398092 14.338961 13.457046 6.511279 7.560726 5.297904 8.477093 4.203142 9.491639 3.445878 10.628869 2.724313 11.738758 1.575600 12.726087 0.000000 8.424664 6.931060 6.133373 7.289730 7.624047 9.210418 5.912601 4.858388 8.709520 10.069636 3.394247 4.922291 11.262347 10.014605 2.868337 4.522075 11.090560 12.476701 3.864572 3.131863 13.519717 11.965835 2.415660 2.426498 14.127091 14.519011 12.869523 1.377525 1.237658 7.393943 6.371273 8.290362 5.147221 9.303812 4.001636 10.462197 3.278563 11.573595 2.680759 12.559696 1.560392 13.477103 0.000000 9.747048 8.027568 7.566758 8.984718 8.936748 10.384170 7.603044 6.704538 10.369893 11.510445 5.008970 6.086392 12.904847 11.612101 3.592289 5.451645 12.384379 13.962878 5.336873 3.799826 14.789584 13.205162 4.364175 3.664320 15.649723 15.869500 14.351163 0.995587 2.481188 8.745190 7.923871 9.646865 6.818630 10.816324 5.477108 12.010681 4.488576 12.998738 4.028667 13.909385 3.289314 14.911131 1.969883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14HF27O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.031449"
                                 y3="1.945858"
                                 z3="-0.510202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.366107"
                                 y3="0.731584"
                                 z3="-1.838784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.498852"
                                 y3="1.959208"
                                 z3="0.33103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.071215"
                                 y3="0.916496"
                                 z3="1.771021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.70465"
                                 y3="-1.639668"
                                 z3="-0.955581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.148397"
                                 y3="-0.144274"
                                 z3="-1.887868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.084185"
                                 y3="-1.563408"
                                 z3="1.103259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.546643"
                                 y3="-0.026133"
                                 z3="1.931191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.701275"
                                 y3="-1.172314"
                                 z3="1.561531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.187865"
                                 y3="-1.859388"
                                 z3="-0.025234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.586838"
                                 y3="-1.903189"
                                 z3="0.224175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.114533"
                                 y3="-1.338106"
                                 z3="-1.423209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.196105"
                                 y3="-0.32474"
                                 z3="2.00244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-2.737311"
                                 y3="1.372138"
                                 z3="1.557415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.643219"
                                 y3="-0.599813"
                                 z3="-1.894944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.201854"
                                 y3="1.159786"
                                 z3="-1.669025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-3.859854"
                                 y3="1.756435"
                                 z3="-0.950305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-5.242049"
                                 y3="1.923664"
                                 z3="0.855701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="4.322922"
                                 y3="1.750307"
                                 z3="0.859728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="5.686801"
                                 y3="1.766075"
                                 z3="-0.964196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-6.441455"
                                 y3="1.107852"
                                 z3="-1.419791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-5.006419"
                                 y3="-0.644179"
                                 z3="-1.707312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="5.405339"
                                 y3="-0.580287"
                                 z3="1.785261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a24"
                                 x3="6.980049"
                                 y3="0.982816"
                                 z3="1.267806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a25"
                                 x3="-7.192206"
                                 y3="-0.057125"
                                 z3="1.156973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a26"
                                 x3="-7.657446"
                                 y3="-1.17771"
                                 z3="-0.759436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a27"
                                 x3="-5.975761"
                                 y3="-1.888073"
                                 z3="0.577539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="7.66468"
                                 y3="-0.37604"
                                 z3="-1.010737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="6.747991"
                                 y3="-2.233826"
                                 z3="0.077595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.323573"
                                 y3="0.724069"
                                 z3="-0.604768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.76397"
                                 y3="0.769215"
                                 z3="0.547161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.401048"
                                 y3="-0.431882"
                                 z3="-0.721279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.813426"
                                 y3="-0.394359"
                                 z3="0.781092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.438642"
                                 y3="-0.748876"
                                 z3="0.432375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.854918"
                                 y3="-0.826939"
                                 z3="-0.329624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.475089"
                                 y3="0.32297"
                                 z3="0.967012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.910071"
                                 y3="0.176605"
                                 z3="-0.949501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.549156"
                                 y3="1.007121"
                                 z3="0.029531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="4.990303"
                                 y3="0.920863"
                                 z3="-0.070971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.642755"
                                 y3="0.160764"
                                 z3="-0.738089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="6.05738"
                                 y3="0.058613"
                                 z3="0.709674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.627385"
                                 y3="-0.753503"
                                 z3="0.084794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="6.845873"
                                 y3="-1.013608"
                                 z3="-0.104847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.19203"
                                 y3="-1.031713"
                                 z3="-1.54289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 1 F 27 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">713.1054864000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,41,39,37,35,33,31,30,32,34,36,38,40,42,23,24,19,20,15,16,11,12,7,8,3,4,1,2,5,6,9,10,13,14,17,18,21,22,25,26,27,28,29/E:(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)/CRV:1.3,43.1/rA:44FFFFFFFFFFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCCCC3H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s30;s5s6s30;s7s8s31;s9s10s32;s11s12s33;s13s14s34;s15s16s35;s17s18s36;s19s20s37;s21s22s38;s23s24s39;s25s26s27s40;s28s29s41;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2409712 0.0336188 0.0334384</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= 33930 NPrTT= 184827 LenC2= 21733 LenP2D= 64941.</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= 432 RedAO= T EigKep= 1.89D-03 NBF= 432</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432</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= 374 374 374 374 374 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.10185929875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3374.79494196971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.306917329039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3375.91710490727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.122162937563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.74269761229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.825592705023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.82018212398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077484511685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98334589089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163163766912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98778183488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004435943993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98941995203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001638117150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98948156691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061614881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98951195359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030386680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974174574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229792149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974523231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003486570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974256248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002669833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974896927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006406788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974937955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974938624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974938652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3376.98974938655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-3376.98974939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.363551713005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.175887746610e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.142721666198e+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=      584386 IEndB=      584386 NGot=   939524096 MDV=   939143407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939143407 LenY=   938956342</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523220 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 520000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 1.94D+02 5.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 1.34D+02 3.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 6.60D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 1.93D-03 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 8.96D-07 6.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 2.41D-10 8.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 8.24D-14 2.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 706 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 172.35 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">206.030 -1.977 159.274 -5.838 -0.155 151.731</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.851 2.979 316.798 -14.729 -7.423 285.622</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">PT11901.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 20:30:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="172">-24.36470 -24.36464 -24.36459 -24.36446 -24.36413 -24.36405 -24.36387 -24.36368 -24.36328 -24.36321 -24.36297 -24.36275 -24.36226 -24.36198 -24.36198 -24.36197 -24.36161 -24.36130 -24.36092 -24.36068 -24.36054 -24.35950 -24.35911 -24.35197 -24.34913 -24.34131 -24.33795 -18.87170 -18.83308 -10.21979 -10.18146 -10.18128 -10.18094 -10.18067 -10.18007 -10.17881 -10.17838 -10.17755 -10.17594 -10.17493 -10.16480 -10.15156 -10.10618 -1.25808 -1.25047 -1.24504 -1.23961 -1.23462 -1.23018 -1.22569 -1.22079 -1.21593 -1.21164 -1.20822 -1.20617 -1.19563 -1.17943 -1.17802 -1.17725 -1.17495 -1.17380 -1.17333 -1.17141 -1.17006 -1.16957 -1.16896 -1.16698 -1.16659 -1.15969 -1.14665 -1.08238 -1.00719 -0.83381 -0.82587 -0.81400 -0.79862 -0.78079 -0.76144 -0.74136 -0.72138 -0.70311 -0.68709 -0.67247 -0.65846 -0.64494 -0.62806 -0.61158 -0.60110 -0.59645 -0.59592 -0.59429 -0.59293 -0.59141 -0.58976 -0.58757 -0.58322 -0.58139 -0.57727 -0.57480 -0.57006 -0.56499 -0.55761 -0.55660 -0.55086 -0.54909 -0.54704 -0.54213 -0.53965 -0.53925 -0.53582 -0.53447 -0.53179 -0.52115 -0.46854 -0.46486 -0.46392 -0.46218 -0.46132 -0.46099 -0.46033 -0.45923 -0.45659 -0.45137 -0.44582 -0.44533 -0.44257 -0.43949 -0.43425 -0.43361 -0.43033 -0.42936 -0.42732 -0.42589 -0.42457 -0.42411 -0.42312 -0.42206 -0.42084 -0.42013 -0.41931 -0.41892 -0.41830 -0.41782 -0.41633 -0.41621 -0.41489 -0.41291 -0.41147 -0.40973 -0.40934 -0.40732 -0.40648 -0.40576 -0.40301 -0.40160 -0.40130 -0.40099 -0.39920 -0.39862 -0.39596 -0.39337 -0.39307 -0.38858 -0.38514 -0.38321 -0.38152 -0.37672 -0.36929 -0.36302 -0.35573 -0.33500 -0.29541</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.13170 -0.12030 -0.11980 -0.10827 -0.10716 -0.09414 -0.09141 -0.08015 -0.07672 -0.06496 -0.05620 -0.04368 -0.03499 -0.02093 -0.01288 -0.00862 -0.00359 0.00235 0.00939 0.00991 0.01547 0.01735 0.02432 0.03224 0.03692 0.04288 0.04842 0.06133 0.06441 0.06564 0.08136 0.08299 0.09032 0.09875 0.10159 0.10928 0.11477 0.11549 0.12239 0.13794 0.15724 0.16733 0.17018 0.19414 0.20130 0.20232 0.20634 0.20811 0.21746 0.22148 0.22763 0.23702 0.24236 0.24574 0.25055 0.26590 0.27417 0.27686 0.28037 0.28163 0.28300 0.29586 0.30130 0.30955 0.32014 0.32523 0.33063 0.34700 0.35895 0.36513 0.37670 0.38503 0.39049 0.39783 0.40274 0.40309 0.41417 0.42077 0.42864 0.43386 0.43939 0.44807 0.46782 0.48771 0.50585 0.51409 0.53047 0.54580 0.56655 0.57561 0.59433 0.61392 0.61993 0.62655 0.63359 0.63948 0.65634 0.66109 0.66682 0.67144 0.67608 0.68155 0.69082 0.69740 0.70678 0.71952 0.73221 0.73835 0.74405 0.74681 0.75278 0.76057 0.77559 0.78263 0.78505 0.79243 0.79407 0.80077 0.80330 0.81457 0.81825 0.82531 0.83341 0.84065 0.84873 0.85218 0.86349 0.87598 0.87649 0.89200 0.90129 0.90649 0.91653 0.92085 0.93049 0.93643 0.94340 0.94952 0.95519 0.95810 0.96209 0.97331 0.97543 0.98341 0.99054 0.99276 0.99879 1.00140 1.00379 1.01352 1.01914 1.02684 1.03373 1.03897 1.04553 1.05077 1.05674 1.06120 1.06820 1.07265 1.07540 1.08095 1.08375 1.08637 1.09216 1.10283 1.10366 1.11596 1.12761 1.13293 1.14677 1.15295 1.15420 1.16137 1.17128 1.18118 1.19575 1.20950 1.21645 1.23957 1.24303 1.25477 1.26599 1.28294 1.30685 1.31001 1.32379 1.39114 1.58771 1.68132 1.69924 1.70659 1.76024 1.77297 1.82219 1.83665 1.86223 1.90612 1.93611 1.95204 1.95515 1.96535 1.97013 1.97895 1.98294 2.00095 2.01954 2.03760 2.04815 2.05529 2.05965 2.06579 2.07355 2.07784 2.09574 2.09903 2.10896 22.05862 22.12229 22.19311 22.24557 22.28625 22.32476 22.35884 22.38397 22.39674 22.40606 22.40919 22.41546 22.41962 22.43065 41.40236 41.47762 52.82563 52.82698 52.85374 52.85896 52.87761 52.88917 52.90011 52.92455 52.93342 52.93610 52.93683 52.94324 52.94874 52.94946 52.95503 52.95913 52.96046 52.96450 52.96818 52.96912 52.97090 52.97383 52.97517 52.97962 52.98128 52.98769 52.99944</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">F F F F F F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.119356 -0.117912 -0.118615 -0.118711 -0.117358 -0.119207 -0.119858 -0.114006 -0.117492 -0.120764 -0.114127 -0.121789 -0.123367 -0.116553 -0.136435 -0.116698 -0.121080 -0.116695 -0.126839 -0.118260 -0.122091 -0.121174 -0.130966 -0.136788 -0.121925 -0.119892 -0.125986 -0.375361 -0.156450 0.237671 0.236801 0.238978 0.239484 0.240195 0.242759 0.243780 0.239228 0.255920 0.258606 0.207515 0.238230 0.373829 0.142258 0.410498</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="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">F F F F F F F F F F F F F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.119356 -0.117912 -0.118615 -0.118711 -0.117358 -0.119207 -0.119858 -0.114006 -0.117492 -0.120764 -0.114127 -0.121789 -0.123367 -0.116553 -0.136435 -0.116698 -0.121080 -0.116695 -0.126839 -0.118260 -0.122091 -0.121174 -0.130966 -0.136788 -0.121925 -0.119892 -0.125986 0.035137 -0.156450 0.237671 0.236801 0.238978 0.239484 0.240195 0.242759 0.243780 0.239228 0.255920 0.258606 0.207515 0.238230 0.373829 0.142258</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.73580668e-01 -2.62651771e-01 -7.14335811e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06030123e+02 -1.97665210e+00 1.59273702e+02 -5.83834476e+00 -1.55371718e-01 1.51731344e+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">-5.8685 -3.1726 0.0001 0.0007 0.0008 4.0055 16.0629 18.1354 27.0083</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">15.9631 18.0946 27.0017 31.0608 33.9238 38.8635 45.8807 51.4941 52.1269 57.9963 63.6945 85.2534 96.9225 108.4074 117.0784 121.3041 122.1286 128.7501 131.9000 133.9038 135.4904 146.1976 157.5016 167.6138 175.3324 185.0987 198.6474 211.3760 224.4458 230.7741 234.2113 240.1764 245.0281 246.9481 251.2858 252.1044 259.0009 266.8457 274.3576 278.0575 281.4780 282.6447 288.5452 290.2603 297.6842 298.7290 300.4659 305.4865 308.0318 312.1406 317.5556 330.3137 332.9098 339.0824 342.7477 356.1449 379.2715 397.6116 409.3062 416.4871 423.0033 431.7012 444.2675 456.3646 459.9114 464.3853 513.9710 523.8942 540.3856 542.2698 552.3493 557.9061 567.6140 572.6258 579.5296 582.4375 587.1213 590.7768 593.4561 594.3238 640.0423 654.2487 708.0725 785.9844 814.9833 840.6839 865.3272 892.3792 922.8888 953.8519 974.0349 979.3360 985.9519 990.3773 995.4883 998.9955 1015.9418 1019.7171 1026.9327 1028.2186 1036.0122 1038.2188 1041.4591 1042.5482 1048.5141 1050.6443 1063.4360 1066.5046 1079.3429 1085.8033 1100.9834 1106.5675 1107.1487 1114.8688 1122.6198 1129.6093 1132.6977 1135.1466 1137.9909 1143.5859 1152.1990 1156.5476 1189.6184 1311.3439 1686.5374 3525.4977</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">14.8209 15.5945 14.6712 16.8717 16.2673 13.8413 17.1151 14.6335 17.7070 15.9102 17.2606 17.7361 15.7502 17.4716 15.8959 17.6153 17.9251 18.1286 17.2422 17.8172 18.0824 15.7459 15.5557 16.1127 17.1778 16.9332 17.5676 17.4816 17.5003 12.4247 18.1841 18.3474 18.1271 18.5505 18.3476 17.6512 17.3453 17.2157 17.6889 17.9266 18.6142 18.5867 18.6826 18.3424 18.6522 18.7570 18.5499 18.8046 18.8608 18.5543 18.6517 18.6041 15.9293 18.0904 15.0568 15.7086 15.5525 16.2628 17.2184 17.5510 17.6532 17.3755 16.9251 11.2486 12.2121 17.2319 17.6171 4.9088 14.5593 15.3777 12.5241 15.5629 12.1574 16.4060 16.5190 8.9033 14.1701 3.5592 7.5669 5.4663 4.1472 17.1488 7.5598 13.1349 13.2924 13.4239 13.4308 13.3492 13.3462 13.4683 13.7341 13.7537 13.6159 13.2107 13.2040 13.2267 13.0815 5.8979 10.3101 11.0317 12.6888 10.1933 12.9903 12.6515 11.8310 12.8103 12.7998 12.5272 13.1898 13.2028 13.0062 4.1150 12.1139 12.6028 12.3403 11.8866 12.0542 11.3376 11.4302 11.9697 12.0516 12.0330 12.3424 2.5223 11.6593 1.0649</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0022 0.0030 0.0063 0.0096 0.0110 0.0123 0.0212 0.0229 0.0283 0.0315 0.0413 0.0760 0.0872 0.1210 0.1284 0.1527 0.1575 0.1771 0.1767 0.1882 0.1956 0.1983 0.2274 0.2667 0.3111 0.3418 0.4084 0.4602 0.5194 0.3899 0.5877 0.6236 0.6412 0.6665 0.6826 0.6610 0.6855 0.7223 0.7845 0.8166 0.8689 0.8749 0.9165 0.9105 0.9739 0.9862 0.9867 1.0339 1.0544 1.0651 1.1082 1.1959 1.0402 1.2255 1.0422 1.1739 1.3181 1.5148 1.6996 1.7937 1.8611 1.9079 1.9682 1.3803 1.5219 2.1895 2.7420 0.7938 2.5049 2.6642 2.2512 2.8541 2.3078 3.1695 3.2688 1.7795 2.8779 0.7319 1.5702 1.1376 1.0010 4.3248 2.2332 4.7808 5.2018 5.5898 5.9253 6.2633 6.6974 7.2198 7.6772 7.7720 7.7985 7.6345 7.7095 7.7773 7.9551 3.6134 6.4061 6.8717 8.0242 6.4735 8.3014 8.1019 7.6633 8.3315 8.5286 8.3952 9.0533 9.1711 9.2889 2.9688 8.7487 9.2292 9.1631 8.9365 9.1121 8.6074 8.7213 9.2230 9.4265 9.4831 10.2912 2.5556 19.5395 7.7980</array>
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                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">713.1054864000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h42H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
