<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130155</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="1.9022" y3="3.3644" z3="0.1568"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.8755"
                        y3="1.5814"
                        z3="0.3980"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.5824"
                        y3="0.0296"
                        z3="-0.9421"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-4.3458"
                        y3="-0.3932"
                        z3="1.1778"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1630"
                        y3="-2.4260"
                        z3="-0.4584"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.9792"
                        y3="0.7920"
                        z3="-1.5564"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.8220"
                        y3="-2.3776"
                        z3="0.7650"/>
                  <atom elementType="N" id="a8" x3="3.2101" y3="0.3270" z3="0.7035"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.8352"
                        y3="-1.9332"
                        z3="-0.2525"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2829"
                        y3="0.7119"
                        z3="-0.0364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0341"
                        y3="0.2461"
                        z3="-0.2627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3534"
                        y3="-0.1947"
                        z3="-0.1044"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1045"
                        y3="1.1528"
                        z3="-0.1948"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1284"
                        y3="-1.5413"
                        z3="-0.3915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2420"
                        y3="-1.1127"
                        z3="-0.5502"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4908"
                        y3="2.0708"
                        z3="0.2512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.8333"
                        y3="-1.9994"
                        z3="-0.6140"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8795"
                        y3="2.4994"
                        z3="0.0921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.4157"
                        y3="2.9576"
                        z3="0.3148"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7667"
                        y3="0.2504"
                        z3="0.1267"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.4883"
                        y3="0.7429"
                        z3="-0.4179"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.5941"
                        y3="-0.0855"
                        z3="0.6492"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.5266"
                        y3="-3.0894"
                        z3="0.7504"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6732"
                        y3="-1.5733"
                        z3="0.3956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2366"
                        y3="-1.5123"
                        z3="-0.7324"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4072"
                        y3="2.5936"
                        z3="0.4485"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6512"
                        y3="-3.0470"
                        z3="-0.8389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.5855"
                        y3="4.0073"
                        z3="0.5382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7437"
                        y3="0.3038"
                        z3="1.6060"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1107"
                        y3="0.4741"
                        z3="-0.1368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0557"
                        y3="0.1352"
                        z3="1.6160"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2328"
                        y3="-2.5268"
                        z3="1.6431"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0489"
                        y3="-4.0734"
                        z3="0.7729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.6115"
                        y3="-3.2254"
                        z3="0.7574"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.0274"
                        y3="-2.9042"
                        z3="-0.4751"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.5375"
                        y3="-1.2555"
                        z3="-0.5313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 F 4 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.16571279999977</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/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/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-27856.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=000130155.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">000130155</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">18 20 20 20 14 23 21 24 21 22 29 24 35 36 11 12 16 13 15 14 20 18 21 17 17 25 19 26 27 19 28 24 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.341 1.3627 1.3625 1.3618 1.3629 1.426 1.2408 1.228 1.397 1.4452 1.0162 1.3783 1.0146 1.015 1.4152 1.4045 1.4045 1.4044 1.4044 1.3951 1.4996 1.3951 1.4604 1.3916 1.3952 1.0872 1.3951 1.0733 1.0868 1.3918 1.0866 1.5113 1.0945 1.0938 1.0953 1.0941 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 21 21 22 24 24 35 11 11 12 10 10 13 10 10 14 11 11 18 5 5 12 11 11 17 10 10 19 14 14 15 1 1 13 16 16 18 2 2 2 3 3 4 6 6 8 8 8 8 24 24 30 5 5 5 32 32 33 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">23 22 29 29 35 36 36 12 16 16 13 15 15 14 20 20 18 21 21 12 17 17 17 25 25 19 26 26 15 27 27 13 19 19 18 28 28 3 4 12 4 12 12 8 13 13 24 30 31 30 31 31 32 33 34 33 34 34 9 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">116.9957 123.3418 118.8553 117.8013 120.8489 122.5568 116.5944 119.2835 119.2733 121.4433 119.2787 119.2737 121.4476 120.6703 121.2836 118.0461 120.6756 122.2487 117.0757 120.9451 119.0072 120.0477 120.6762 121.6913 117.6323 120.6831 129.4425 109.8744 120.0486 120.4185 119.5329 120.6331 119.3161 120.0507 120.0385 120.2011 119.7604 105.4652 105.9025 113.317 105.9201 113.2797 112.2993 122.9509 120.262 116.7776 109.7194 109.4555 108.2603 110.9856 108.9564 109.4147 112.5519 108.9364 108.4383 109.1527 108.954 108.7374 123.6974 123.9198 112.338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">23 23 14 14 14 22 22 29 29 21 21 21 29 29 29 35 35 36 36 12 12 16 16 11 11 16 16 11 11 12 12 10 10 15 15 10 10 13 13 10 10 20 20 10 10 10 14 14 14 11 11 21 21 11 11 18 18 5 5 12 12 11 11 25 25 10 10 26 26 1 1 13 13 8 8 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 14 23 23 23 21 21 21 21 22 22 22 22 22 22 24 24 24 24 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">12 17 32 33 34 6 13 6 13 24 30 31 24 30 31 7 22 7 22 13 15 13 15 14 20 14 20 19 26 19 26 18 21 18 21 17 25 17 25 5 17 5 17 2 3 4 2 3 4 1 19 1 19 6 8 6 8 15 27 15 27 14 27 14 27 18 28 18 28 16 28 16 28 7 9 7 9 7 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-90.004 89.968 24.1099 -97.092 144.7196 0.0017 -178.8831 -179.524 1.5912 -89.9979 32.0141 151.2088 89.5325 -148.4555 -29.2607 1.4774 179.1244 -178.5485 -0.9015 179.9941 -0.0081 -0.0015 179.9963 -0.0029 -179.9558 179.9926 0.0397 -0.0023 -179.9392 -179.9977 0.0654 -0.0005 -179.9591 -179.9983 0.0431 0.0172 179.8834 -179.9851 -0.1189 179.9767 0.005 -0.0689 179.9594 -0.0048 120.0977 -119.9555 -179.9589 -59.8564 60.0904 179.9961 0.0063 -0.0432 179.9669 91.0832 -90.0002 -88.8767 90.0398 -179.9683 0.077 0.004 -179.9508 -0.0152 179.94 -179.8867 0.0685 0.0081 -179.9823 179.9562 -0.0342 180.0 -0.0096 -0.01 179.9804 -30.0047 152.3545 -151.0989 31.2603 88.3582 -89.2827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 74460 LenC2= 11837 LenP2D= 37601.</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= 264 RedAO= T EigKep= 1.79D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 34 out of a maximum of 187</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="102">0.00051 0.00113 0.00340 0.00446 0.01026 0.01214 0.01353 0.01607 0.01726 0.01833 0.01905 0.01983 0.02006 0.02020 0.02072 0.02091 0.02102 0.02156 0.02171 0.02176 0.02192 0.02292 0.02362 0.02928 0.03299 0.03770 0.05101 0.05619 0.06832 0.09746 0.09873 0.10144 0.10827 0.11335 0.13414 0.14520 0.15744 0.15912 0.15924 0.16004 0.16012 0.16091 0.16130 0.16214 0.16790 0.21549 0.22172 0.22704 0.22944 0.23190 0.24317 0.24568 0.24613 0.24916 0.24955 0.25030 0.25109 0.25170 0.25311 0.25627 0.25847 0.28184 0.30719 0.31371 0.33391 0.34169 0.34206 0.34317 0.34435 0.34532 0.34758 0.35172 0.35221 0.35574 0.36311 0.37169 0.37313 0.39872 0.40396 0.41205 0.42596 0.43698 0.44208 0.44558 0.45012 0.45173 0.45222 0.45658 0.45886 0.46199 0.46454 0.47380 0.48840 0.49138 0.50958 0.52946 0.54617 0.55845 0.59846 0.85273 0.90613 1.10767</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.95445499D-08.</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">0.00183792 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000036 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.65885 2.68507 2.68867 2.68817 2.62633 2.77334 2.39072 2.39061 2.62603 2.74871 1.92980 2.60813 1.92743 1.92576 2.75707 2.73979 2.72480 2.73124 2.70694 2.68254 2.85673 2.62713 2.86274 2.69653 2.62338 2.07116 2.63434 2.05443 2.06461 2.67308 2.06670 2.92985 2.09105 2.09027 2.09029 2.09014 2.07675 2.07964 2.10923 2.07353 2.08266 2.07144 2.13406 2.07599 2.06810 2.04779 2.16722 2.10175 2.08693 2.09444 2.08805 2.18522 2.00992 2.06680 2.12573 2.08790 2.03758 2.13619 2.10941 2.11203 2.10062 2.07052 2.12215 2.09952 2.06150 2.10146 2.09928 2.08244 2.08493 2.05601 2.14210 2.08570 2.11553 2.08196 1.82258 1.81512 2.02063 1.85330 1.96985 1.96596 2.13619 2.14281 2.00413 1.95384 1.86390 1.93202 1.90313 1.91706 1.89200 1.94157 1.94108 1.82303 1.92260 1.91664 1.91661 2.14121 2.14502 1.99695 -3.14159 0.00114 1.07780 -1.07237 -3.13873 -0.13398 3.01784 -3.07284 0.07898 -1.71263 0.36913 2.42531 1.22518 -2.97624 -0.92006 0.02331 -3.11818 3.10184 -0.03964 -3.14007 0.01371 0.01444 -3.11497 -0.02947 3.11360 3.09825 -0.04186 -0.01079 3.12613 -3.13866 -0.00175 -0.01140 -3.07292 3.11795 0.05643 0.00708 -3.12925 -3.12238 0.02448 -3.11525 0.02522 0.02500 -3.11771 -0.05006 2.04879 -2.13575 3.09296 -1.09138 1.00727 3.12665 0.00433 -0.09324 3.06763 1.89183 -1.26003 -1.16874 1.96259 3.13619 -0.00924 -0.00422 3.13354 -0.01212 3.13327 3.12429 -0.01350 0.00402 -3.13840 -3.13300 0.00777 -3.12322 0.01917 -0.00061 -3.14139 0.04951 -3.09219 -2.00900 1.13249 2.20321 -0.93849</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00002 -0.00014 -0.00028 0.00039 0.00012 0.00016 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00009 0.00000 0.00004 0.00003 -0.00004 0.00004 0.00003 -0.00004 0.00004 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00004 0.00004 0.00007 -0.00008 -0.00001 0.00005 0.00003 -0.00008 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00011 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00008 -0.00007 0.00009 0.00001 -0.00002 -0.00009 -0.00007 0.00003 0.00004 -0.00009 0.00012 -0.00004 0.00032 -0.00014 -0.00016 -0.00008 0.00003 -0.00012 0.00010 0.00002 0.00005 0.00008 -0.00012 0.00004 -0.00061 -0.00051 0.00029 0.00020 0.00020 0.00016 0.00011 -0.00015 -0.00020 -0.00005 0.00038 0.00023 0.00026 0.00069 0.00054 0.00007 -0.00029 -0.00022 -0.00058 0.00023 0.00030 0.00013 0.00020 0.00023 0.00034 0.00034 0.00045 -0.00007 -0.00004 -0.00018 -0.00015 -0.00010 -0.00014 -0.00018 -0.00022 -0.00047 -0.00050 -0.00039 -0.00042 -0.00053 -0.00062 -0.00062 -0.00072 0.00065 0.00082 0.00075 0.00076 0.00093 0.00085 -0.00012 0.00001 -0.00007 0.00006 0.00141 0.00146 0.00136 0.00142 0.00036 0.00046 0.00047 0.00057 0.00009 -0.00001 0.00011 0.00002 -0.00002 0.00005 -0.00004 0.00003 0.00018 0.00011 0.00005 -0.00002 -0.00218 -0.00182 -0.00249 -0.00212 -0.00240 -0.00203</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00004 -0.00002 0.00004 -0.00005 -0.00005 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00006 -0.00012 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00003 -0.00002 0.00000 -0.00004 0.00016 -0.00012 -0.00004 0.00006 -0.00002 0.00004 0.00004 -0.00009 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00003 -0.00004 -0.00005 0.00009 0.00003 -0.00007 -0.00001 0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00006 0.00002 0.00005 0.00053 0.00060 -0.00062 -0.00061 -0.00057 -0.00035 -0.00017 0.00007 0.00024 -0.00064 -0.00057 -0.00066 -0.00104 -0.00097 -0.00106 -0.00022 -0.00015 -0.00028 -0.00022 -0.00007 0.00008 0.00000 0.00015 0.00003 -0.00012 -0.00005 -0.00020 0.00008 0.00005 0.00016 0.00012 -0.00010 -0.00019 -0.00025 -0.00034 -0.00013 -0.00027 0.00002 -0.00012 -0.00002 -0.00009 0.00012 0.00005 0.00018 0.00014 0.00014 0.00004 0.00000 -0.00001 -0.00006 0.00013 0.00003 0.00023 0.00123 0.00106 0.00114 0.00096 -0.00003 0.00006 0.00004 0.00013 0.00008 -0.00002 0.00021 0.00011 -0.00006 -0.00004 -0.00003 0.00000 0.00014 0.00012 -0.00005 -0.00007 -0.00029 -0.00035 -0.00027 -0.00033 -0.00028 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00006 -0.00016 -0.00025 0.00034 0.00007 0.00015 0.00002 0.00002 0.00006 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00009 -0.00001 0.00009 0.00005 -0.00003 0.00003 0.00007 -0.00008 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00010 -0.00008 0.00006 -0.00007 -0.00001 0.00007 0.00004 -0.00010 0.00001 -0.00009 0.00008 -0.00002 -0.00001 0.00002 -0.00006 0.00027 -0.00019 -0.00004 0.00006 -0.00002 0.00005 0.00007 -0.00012 -0.00002 0.00004 -0.00003 0.00002 0.00005 -0.00006 0.00007 -0.00009 0.00002 0.00002 0.00003 -0.00005 0.00005 0.00000 0.00007 0.00000 0.00001 -0.00013 -0.00011 -0.00002 0.00013 -0.00005 0.00005 -0.00005 0.00040 -0.00014 -0.00020 -0.00006 0.00001 -0.00012 0.00008 0.00006 0.00002 0.00001 -0.00010 0.00009 -0.00009 0.00008 -0.00033 -0.00040 -0.00037 -0.00019 -0.00007 -0.00008 0.00004 -0.00068 -0.00020 -0.00043 -0.00077 -0.00029 -0.00052 -0.00015 -0.00045 -0.00049 -0.00079 0.00016 0.00038 0.00013 0.00036 0.00026 0.00021 0.00029 0.00025 0.00001 0.00000 -0.00002 -0.00003 -0.00020 -0.00033 -0.00043 -0.00056 -0.00061 -0.00076 -0.00038 -0.00054 -0.00055 -0.00071 -0.00050 -0.00067 0.00084 0.00097 0.00089 0.00079 0.00092 0.00085 -0.00019 0.00014 -0.00004 0.00029 0.00264 0.00252 0.00250 0.00238 0.00033 0.00052 0.00051 0.00070 0.00016 -0.00003 0.00032 0.00013 -0.00008 0.00001 -0.00007 0.00002 0.00032 0.00023 0.00000 -0.00009 -0.00247 -0.00217 -0.00276 -0.00246 -0.00268 -0.00237</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.65879 2.68491 2.68842 2.68851 2.62640 2.77350 2.39074 2.39063 2.62609 2.74874 1.92980 2.60810 1.92743 1.92576 2.75703 2.73987 2.72479 2.73133 2.70699 2.68250 2.85676 2.62720 2.86265 2.69654 2.62336 2.07113 2.63433 2.05442 2.06461 2.67307 2.06670 2.92978 2.09105 2.09033 2.09027 2.09011 2.07674 2.07966 2.10919 2.07364 2.08258 2.07151 2.13399 2.07598 2.06816 2.04783 2.16712 2.10176 2.08685 2.09451 2.08804 2.18521 2.00994 2.06674 2.12599 2.08771 2.03754 2.13625 2.10940 2.11208 2.10069 2.07040 2.12213 2.09957 2.06147 2.10148 2.09933 2.08237 2.08500 2.05591 2.14211 2.08572 2.11556 2.08191 1.82262 1.81511 2.02069 1.85331 1.96987 1.96583 2.13608 2.14279 2.00427 1.95379 1.86395 1.93197 1.90353 1.91692 1.89180 1.94151 1.94109 1.82291 1.92268 1.91670 1.91663 2.14123 2.14492 1.99704 3.14151 0.00122 1.07747 -1.07277 -3.13910 -0.13416 3.01777 -3.07291 0.07902 -1.71331 0.36893 2.42488 1.22441 -2.97653 -0.92059 0.02316 -3.11863 3.10135 -0.04043 -3.13991 0.01409 0.01457 -3.11461 -0.02921 3.11382 3.09855 -0.04161 -0.01078 3.12613 -3.13868 -0.00178 -0.01160 -3.07326 3.11752 0.05587 0.00647 -3.13001 -3.12276 0.02394 -3.11580 0.02451 0.02450 -3.11838 -0.04922 2.04975 -2.13486 3.09375 -1.09046 1.00812 3.12646 0.00447 -0.09327 3.06792 1.89447 -1.25751 -1.16624 1.96496 3.13652 -0.00871 -0.00371 3.13424 -0.01196 3.13324 3.12461 -0.01338 0.00394 -3.13838 -3.13307 0.00780 -3.12290 0.01940 -0.00060 -3.14148 0.04704 -3.09436 -2.01175 1.13003 2.20054 -0.94086</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000061 0.000011 0.008389 0.001838</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.458220e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">18 20 20 20 14 23 21 24 21 22 29 24 35 36 11 12 16 13 15 14 20 18 21 17 17 25 19 26 27 19 28 24 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.407 1.4209 1.4228 1.4225 1.3898 1.4676 1.2651 1.2651 1.3896 1.4546 1.0212 1.3802 1.02 1.0191 1.459 1.4498 1.4419 1.4453 1.4325 1.4195 1.5117 1.3902 1.5149 1.4269 1.3882 1.096 1.394 1.0872 1.0925 1.4145 1.0937 1.5504 1.1065 1.1061 1.1061 1.1061 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 21 21 22 24 24 35 11 11 12 10 10 13 10 10 14 11 11 18 5 5 12 11 11 17 10 10 19 14 14 15 1 1 13 16 16 18 2 2 2 3 3 4 6 6 8 8 8 8 24 24 30 5 5 5 32 32 33 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">23 22 29 29 35 36 36 12 16 16 13 15 15 14 20 20 18 21 21 12 17 17 17 25 25 19 26 26 15 27 27 13 19 19 18 28 28 3 4 12 4 12 12 8 13 13 24 30 31 30 31 31 32 33 34 33 34 34 9 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.1546 120.85 118.8048 119.3275 118.685 122.2729 118.9456 118.4932 117.3298 124.1726 120.4216 119.5725 120.0023 119.6365 125.2037 115.1597 118.4188 121.7952 119.628 116.7446 122.3949 120.8605 121.0106 120.3568 118.6319 121.5904 120.2939 118.1151 120.4049 120.2799 119.3149 119.4578 117.8004 122.733 119.5017 121.211 119.2873 104.4259 103.9984 115.7733 106.1865 112.8644 112.6411 122.3947 122.7741 114.8284 111.947 106.7939 110.6964 109.0413 109.8392 108.4038 111.2437 111.2157 104.4518 110.1569 109.8155 109.8134 122.6826 122.9007 114.4167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">23 23 14 14 14 22 22 29 29 21 21 21 29 29 29 35 35 36 36 12 12 16 16 11 11 16 16 11 11 12 12 10 10 15 15 10 10 13 13 10 10 20 20 10 10 10 14 14 14 11 11 21 21 11 11 18 18 5 5 12 12 11 11 25 25 10 10 26 26 1 1 13 13 8 8 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">14 14 23 23 23 21 21 21 21 22 22 22 22 22 22 24 24 24 24 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">12 17 32 33 34 6 13 6 13 24 30 31 24 30 31 7 22 7 22 13 15 13 15 14 20 14 20 19 26 19 26 18 21 18 21 17 25 17 25 5 17 5 17 2 3 4 2 3 4 1 19 1 19 6 8 6 8 15 27 15 27 14 27 14 27 18 28 18 28 16 28 16 28 7 9 7 9 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">180.0001 0.0654 61.7536 -61.4424 -179.8361 -7.6764 172.9092 -176.0607 4.525 -98.1265 21.1497 138.9599 70.1978 -170.526 -52.7157 1.3353 -178.6584 177.7225 -2.2712 -179.9128 0.7855 0.8271 -178.4745 -1.6887 178.3962 177.5168 -2.3983 -0.6182 179.114 -179.8321 -0.1 -0.6533 -176.0655 178.6453 3.2332 0.4054 -179.2928 -178.8992 1.4026 -178.4907 1.445 1.4326 -178.6316 -2.868 117.3869 -122.3692 177.2135 -62.5316 57.7123 179.1437 0.2481 -5.342 175.7624 108.394 -72.1942 -66.964 112.4479 179.6903 -0.5294 -0.2417 179.5386 -0.6947 179.5229 179.0086 -0.7737 0.2302 -179.8168 -179.5076 0.4455 -178.9476 1.0985 -0.0347 -179.9887 2.8369 -177.1694 -115.107 64.8867 126.2349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.9022" y3="3.3644" z3="0.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.8755"
                                 y3="1.5814"
                                 z3="0.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.5824"
                                 y3="0.0296"
                                 z3="-0.9421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.3458"
                                 y3="-0.3932"
                                 z3="1.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.1630"
                                 y3="-2.4260"
                                 z3="-0.4584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.9792"
                                 y3="0.7920"
                                 z3="-1.5564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.8220"
                                 y3="-2.3776"
                                 z3="0.7650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="3.2101" y3="0.3270" z3="0.7035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.8352"
                                 y3="-1.9332"
                                 z3="-0.2525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2829"
                                 y3="0.7119"
                                 z3="-0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0341"
                                 y3="0.2461"
                                 z3="-0.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3534"
                                 y3="-0.1947"
                                 z3="-0.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1045"
                                 y3="1.1528"
                                 z3="-0.1948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1284"
                                 y3="-1.5413"
                                 z3="-0.3915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.2420"
                                 y3="-1.1127"
                                 z3="-0.5502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4908"
                                 y3="2.0708"
                                 z3="0.2512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.8333"
                                 y3="-1.9994"
                                 z3="-0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.8795"
                                 y3="2.4994"
                                 z3="0.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.4157"
                                 y3="2.9576"
                                 z3="0.3148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.7667"
                                 y3="0.2504"
                                 z3="0.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.4883"
                                 y3="0.7429"
                                 z3="-0.4179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.5941"
                                 y3="-0.0855"
                                 z3="0.6492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.5266"
                                 y3="-3.0894"
                                 z3="0.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6732"
                                 y3="-1.5733"
                                 z3="0.3956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2366"
                                 y3="-1.5123"
                                 z3="-0.7324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4072"
                                 y3="2.5936"
                                 z3="0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.6512"
                                 y3="-3.0470"
                                 z3="-0.8389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.5855"
                                 y3="4.0073"
                                 z3="0.5382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.7437"
                                 y3="0.3038"
                                 z3="1.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1107"
                                 y3="0.4741"
                                 z3="-0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0557"
                                 y3="0.1352"
                                 z3="1.6160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2328"
                                 y3="-2.5268"
                                 z3="1.6431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0489"
                                 y3="-4.0734"
                                 z3="0.7729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6115"
                                 y3="-3.2254"
                                 z3="0.7574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.0274"
                                 y3="-2.9042"
                                 z3="-0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.5375"
                                 y3="-1.2555"
                                 z3="-0.5313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 F 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.16571279999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.051370 0.000000 7.374179 2.168792 0.000000 7.362031 2.174469 2.174561 0.000000 7.717736 4.159367 2.877261 2.865038 0.000000 3.272954 7.171453 7.624724 7.907982 7.020523 0.000000 6.084908 8.663710 8.907454 8.415533 7.091493 4.018156 0.000000 3.351907 7.202262 7.969912 7.604951 7.038851 2.318769 2.773638 0.000000 6.610642 10.347621 10.623301 10.395678 9.014036 4.157356 2.299081 3.593548 0.000000 4.149451 2.768810 3.488915 3.475181 3.682292 4.525739 6.020569 4.569754 7.596749 0.000000 3.659177 4.183841 4.671245 4.654811 4.171315 3.262711 4.721033 3.320702 6.196952 1.415157 0.000000 5.553877 2.392431 2.391755 2.377624 2.399889 5.614134 6.607305 5.646008 8.372424 1.404464 2.433006 0.000000 2.377209 5.033439 5.844730 5.829230 5.575738 2.344916 4.557384 2.433606 5.648562 2.432933 1.404447 3.712277 0.000000 6.372775 3.664277 2.965300 2.949186 1.362926 5.734881 6.119163 5.761003 7.974449 2.432669 2.808522 1.395128 4.212898 0.000000 4.827063 5.011094 4.973255 4.954954 3.650645 3.483186 4.018224 3.529039 5.660895 2.432792 1.404356 2.788828 2.450042 2.414059 0.000000 3.632459 2.438823 3.892101 3.883415 4.849845 4.988351 6.948244 5.034270 8.363971 1.404473 2.432888 2.450106 2.788767 3.723824 3.712076 0.000000 6.070209 4.806376 4.275540 4.257709 2.373542 4.818214 4.869958 4.847373 6.678619 2.808364 2.432707 2.413988 3.723864 1.391634 1.395198 4.212767 0.000000 1.341017 4.852455 6.082913 6.070390 6.395656 3.168834 5.735523 3.244199 6.657751 2.808495 2.432683 4.212888 1.395087 5.060493 3.723738 2.413987 4.865333 0.000000 2.358625 3.724388 5.245414 5.236250 6.093328 4.440333 6.828260 4.496395 7.957104 2.432806 2.808569 3.723897 2.414126 4.865419 4.212854 1.395098 5.060524 1.391792 0.000000 6.467946 1.362719 1.362517 1.361760 2.805336 6.973760 8.056189 7.001022 9.854359 2.531570 3.820698 1.499646 4.964502 2.482488 4.287880 2.917032 3.770288 5.162012 4.312020 0.000000 2.747008 6.470450 7.125895 7.109283 6.479256 1.240796 3.593818 1.396963 4.288427 3.790574 2.508784 4.941602 1.460375 5.150940 2.916611 4.247852 4.311808 2.435904 3.724911 6.297950 0.000000 4.403475 8.635727 9.314163 8.960798 8.177855 2.870989 2.421419 1.445185 2.401539 5.970345 4.662094 6.989105 3.797767 6.956610 4.629738 6.467924 5.891974 4.559641 5.871148 8.383842 2.501868 0.000000 8.454334 4.697051 3.702355 2.850132 1.426009 7.919092 7.383007 7.553616 9.486090 4.483651 4.983023 3.238266 6.351122 2.378132 4.449859 5.569681 3.209915 7.147151 6.814224 3.406011 7.227065 8.659066 0.000000 5.667129 9.112212 9.488143 9.129449 7.928584 3.503510 1.227964 2.417975 1.378334 6.394051 5.026413 7.177997 4.529438 6.847066 4.554363 7.162068 5.614481 5.574151 6.814139 8.638872 3.286389 1.511330 8.346326 0.000000 5.001590 6.081312 6.023470 6.005367 4.501822 3.004235 3.110505 3.056065 4.642691 3.432107 2.181420 3.875378 2.721989 3.382348 1.087247 4.609207 2.129735 4.111090 4.879214 5.373842 2.598382 3.900946 5.232018 3.617503 0.000000 4.387499 1.784098 3.638593 3.634697 5.156558 6.023180 7.975960 6.062719 9.429765 2.244989 3.460709 2.843099 3.849906 4.228561 4.663938 1.073329 4.970082 3.307309 2.028902 2.728073 5.304871 7.499071 5.800059 8.215712 5.615177 0.000000 6.972612 5.774783 4.993040 4.975922 2.615255 5.332216 4.798970 5.354672 6.607405 3.895174 3.412646 3.401851 4.597354 2.156251 2.150040 5.299540 1.086833 5.828581 6.118963 4.638057 4.939336 6.204683 3.285665 5.660832 2.435248 6.046264 0.000000 2.597583 4.090079 5.829974 5.823517 7.001719 5.237613 7.761729 5.289472 8.782946 3.417044 3.895121 4.603825 3.397287 5.833682 5.299412 2.156842 6.121227 2.149184 1.086559 4.940006 4.584614 6.602393 7.684936 7.669247 5.949828 2.307636 7.187758 0.000000 3.489352 6.848747 7.761426 7.136538 6.826614 3.208516 3.009970 1.016156 4.244474 4.367783 3.292006 5.399481 2.578887 5.579584 3.593630 4.784220 4.798756 3.253889 4.323385 6.676563 2.086674 2.119198 7.180705 2.951532 3.322301 5.754543 5.360107 5.093101 0.000000 4.328338 9.069946 9.736646 9.586750 8.773148 2.580623 3.256714 2.083272 2.516621 6.398808 5.083277 7.494073 4.063697 7.518728 5.137419 6.802926 6.455777 4.696519 6.075591 8.884127 2.651085 1.094451 9.385553 2.160255 4.394221 7.832859 6.789004 6.736900 2.944324 0.000000 4.743581 9.129148 9.972362 9.426528 8.854937 3.848033 2.925813 2.067772 2.894338 6.575778 5.362675 7.613368 4.463909 7.645391 5.424148 6.961745 6.649040 5.035113 6.292478 8.947962 3.331305 1.093840 9.208864 2.134164 4.776480 7.943656 6.980089 6.926612 2.318161 1.786109 0.000000 7.955096 4.340581 3.878126 2.451025 2.105074 7.735643 7.110803 7.109007 9.283011 4.136666 4.689742 3.043976 5.977416 2.516050 4.345628 5.109782 3.336203 6.676773 6.307066 3.208950 6.904321 8.258822 1.095331 8.060413 5.162146 5.322329 3.618783 7.136068 6.613034 9.043641 8.705528 0.000000 8.956218 5.727179 4.703983 3.922979 2.059865 8.089236 7.077080 7.651367 9.195604 5.164573 5.406980 4.037040 6.745394 2.935077 4.620212 6.360113 3.336743 7.687491 7.521872 4.430356 7.434738 8.621722 1.094056 8.125496 5.214468 6.705662 3.066001 8.451103 7.308088 9.385435 9.171024 1.784107 0.000000 9.285175 4.876084 3.672080 2.875533 2.053135 8.894487 8.476010 8.590686 10.574650 5.216515 5.888422 3.876449 7.262780 3.212779 5.452502 6.168042 4.202215 7.960342 7.485327 3.632169 8.218023 9.726960 1.093413 9.437478 6.273316 6.230178 4.273637 8.280620 8.202094 10.440645 10.270617 1.781382 1.777938 0.000000 7.530732 10.906436 11.017855 10.800022 9.202848 4.911479 2.584365 4.446002 1.014560 8.167565 6.774153 8.815703 6.385355 8.269314 6.056894 9.044416 6.921500 7.484750 8.746324 10.307185 5.082306 3.356109 9.634058 2.088844 4.995533 10.110456 6.690025 9.619046 5.040330 3.516774 3.815082 9.506866 9.236003 10.714869 0.000000 6.580499 10.832459 11.201447 11.050376 9.771135 4.231381 3.211455 3.885953 1.015003 8.079248 6.679907 8.964131 5.952363 8.671738 6.297148 8.725261 7.408706 6.819154 8.173927 10.434426 4.516911 2.557202 10.309804 2.106123 5.310925 9.786891 7.414951 8.920651 4.625190 2.276599 2.956463 10.089746 10.076734 11.394799 1.726723 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4085965 0.1361216 0.1085355</array>
                  </module>
               </module>
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                             rows="264">1.13092 0.86135 1.02527 0.90468 1.25415 1.29639 1.39356 0.38705 0.40751 0.48861 1.13096 0.86126 1.02696 0.90241 1.42352 1.12677 1.39560 0.49132 0.30495 0.49664 1.13098 0.86125 1.03004 0.90232 1.29872 1.40597 1.22937 0.40951 0.48636 0.37003 1.13096 0.86128 1.02685 0.90739 1.35998 1.34798 1.23204 0.45131 0.44676 0.37833 1.13214 0.85960 0.92874 0.89168 1.18750 1.19374 1.11177 0.33103 0.31641 0.32054 1.13249 0.85918 0.97408 0.85353 1.25177 1.05618 1.08260 0.39097 0.37769 0.23835 1.13246 0.85924 0.97212 0.83582 1.12785 1.20513 1.07161 0.32227 0.33592 0.37350 1.15916 0.83116 0.82732 0.68312 0.96855 1.16029 0.98691 0.11790 0.45764 0.14492 1.15913 0.83129 0.82824 0.71518 1.01277 0.99777 1.13536 0.24829 0.22614 0.45576 1.17422 0.81366 0.75198 0.43400 0.92826 0.93259 0.80205 -0.10507 -0.10309 0.19169 1.17424 0.81367 0.75441 0.42897 0.92167 0.93334 0.80507 -0.26327 -0.09486 0.18040 1.17415 0.81378 0.74335 0.44454 0.87856 0.93137 0.86455 -0.07199 0.04974 0.24250 1.17416 0.81376 0.74883 0.39705 0.92489 0.92004 0.83152 -0.09913 0.08970 0.26869 1.17435 0.81379 0.77241 0.28884 0.86770 0.88709 0.81652 -0.00407 -0.10557 0.17834 1.17434 0.81389 0.75389 0.58919 0.96445 0.91711 0.74848 0.17627 0.04923 0.20701 1.17429 0.81391 0.75205 0.56218 0.97512 0.91474 0.75849 0.10710 -0.00062 0.22616 1.17432 0.81397 0.75206 0.54517 0.91784 0.95117 0.77563 0.05154 0.20350 0.23705 1.17438 0.81382 0.77826 0.28194 0.82384 0.86703 0.85125 0.05734 -0.03030 0.17345 1.17432 0.81401 0.74956 0.55482 0.91402 0.95219 0.78023 0.07517 0.20076 0.24937 1.17469 0.81373 0.81530 0.29509 0.91369 0.72060 0.72337 0.10841 0.08330 0.07497 1.17443 0.81381 0.78753 0.26069 0.90821 0.76745 0.85160 0.12426 0.16695 0.04061 1.17420 0.81424 0.73584 0.63657 0.81122 0.90130 0.98126 0.10651 0.10053 0.23984 1.17430 0.81430 0.74968 0.66892 0.96992 0.91620 0.77443 0.21354 0.14937 0.09992 1.17454 0.81413 0.79773 0.18435 0.82167 0.91772 0.75542 0.04974 0.10495 0.11993 0.51509 0.20455 0.51755 0.19354 0.51368 0.22050 0.51461 0.22389 0.49498 0.17626 0.51029 0.22896 0.51389 0.22781 0.51611 0.25771 0.51947 0.25864 0.51664 0.23386 0.49069 0.17221 0.49500 0.18462</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0231 -1.1967 3.5207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.5338 -130.5716 -140.4605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1886 -1.6623 4.8165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6549 -3.3829 -13.2719 -5.1886 -1.6623 4.8165</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">332.5477 7.7386 11.4795 -43.5844 -63.5568 14.8839 -7.9745 6.5870 -2.2505 45.1481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6272.2688 -2503.2841 -453.4857 -362.5862 -185.8668 -57.5043 33.6995 68.5228 6.5868 -1646.2313 -1464.4965 -535.8405 77.6215 -116.4424 -2.9725</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.903556"
                                 y3="3.740318"
                                 z3="-0.312569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.165907"
                                 y3="1.768826"
                                 z3="0.581034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.699966"
                                 y3="-0.05619"
                                 z3="-0.616701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.391278"
                                 y3="-0.19658"
                                 z3="1.633026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.189053"
                                 y3="-2.211601"
                                 z3="0.26576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.116442"
                                 y3="1.140111"
                                 z3="-1.598194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.222196"
                                 y3="-2.39349"
                                 z3="0.194362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.164924"
                                 y3="0.373183"
                                 z3="0.598353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.542842"
                                 y3="-2.464399"
                                 z3="0.174144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337142"
                                 y3="1.016984"
                                 z3="0.092308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.026477"
                                 y3="0.526998"
                                 z3="-0.078204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.407811"
                                 y3="0.049062"
                                 z3="0.229449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.125663"
                                 y3="1.455148"
                                 z3="-0.216928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.113543"
                                 y3="-1.337857"
                                 z3="0.159093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.270343"
                                 y3="-0.88384"
                                 z3="-0.122724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.531501"
                                 y3="2.445723"
                                 z3="0.096662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.772548"
                                 y3="-1.793693"
                                 z3="-0.014414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.847959"
                                 y3="2.81721"
                                 z3="-0.197473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.461775"
                                 y3="3.328651"
                                 z3="-0.042784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.865215"
                                 y3="0.386615"
                                 z3="0.446982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.540308"
                                 y3="0.982976"
                                 z3="-0.482896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.463255"
                                 y3="-0.264924"
                                 z3="0.447081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.945017"
                                 y3="-3.657262"
                                 z3="0.199933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.336836"
                                 y3="-1.798943"
                                 z3="0.261159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.290935"
                                 y3="-1.266158"
                                 z3="-0.238749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.529382"
                                 y3="2.863098"
                                 z3="0.205937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.555905"
                                 y3="-2.863583"
                                 z3="-0.059779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.615954"
                                 y3="4.411355"
                                 z3="-0.035648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.628878"
                                 y3="0.219857"
                                 z3="1.453928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.930391"
                                 y3="0.17094"
                                 z3="-0.456372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.110944"
                                 y3="-0.044224"
                                 z3="1.316163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.292803"
                                 y3="-3.991757"
                                 z3="1.028343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.503606"
                                 y3="-3.944797"
                                 z3="-0.772608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.941494"
                                 y3="-4.108672"
                                 z3="0.304762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.535578"
                                 y3="-3.474129"
                                 z3="0.030279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.436772"
                                 y3="-1.975556"
                                 z3="0.194685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 F 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.16571279999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.443887 0.000000 7.623153 2.247325 0.000000 7.675248 2.240602 2.275141 0.000000 7.854583 4.110650 2.776219 2.715708 0.000000 3.144042 7.627379 7.968105 8.282112 7.380214 0.000000 6.294394 8.488725 8.299485 8.053642 6.414226 3.963682 0.000000 3.709235 7.462519 7.969768 7.647964 6.867660 2.327090 2.796600 0.000000 7.209702 10.599319 10.551778 10.293594 8.736034 4.692664 2.321817 3.726436 0.000000 4.252363 2.967495 3.600413 3.629641 3.726047 4.765225 5.694675 4.575933 7.711091 0.000000 3.728777 4.421856 4.792635 4.792539 4.237673 3.497736 4.337760 3.214224 6.280320 1.458979 0.000000 5.701494 2.484371 2.445612 2.442234 2.392124 5.920138 6.137123 5.594329 8.338671 1.449832 2.499766 0.000000 2.415836 5.360583 6.031742 6.048733 5.682853 2.443428 4.401889 2.448247 5.918383 2.520521 1.445308 3.829069 0.000000 6.492103 3.747227 2.988998 2.943309 1.389795 6.048233 5.439275 5.566221 7.738834 2.480431 2.848452 1.419538 4.293568 0.000000 4.907776 5.216534 5.062903 5.028488 3.725761 3.791262 3.330619 3.237075 5.512308 2.498676 1.432451 2.857769 2.492250 2.443044 0.000000 3.693651 2.762771 4.099710 4.185750 4.946387 5.116691 6.784185 5.157860 8.611714 1.441904 2.477777 2.555296 2.853085 3.828596 3.792197 0.000000 6.154325 4.955904 4.336620 4.284861 2.468327 5.122481 4.044914 4.535915 6.353704 2.868809 2.455223 2.475742 3.768181 1.426940 1.388232 4.308247 0.000000 1.407004 5.181122 6.261920 6.315319 6.465369 3.149713 5.739507 3.460482 7.076399 2.845954 2.436007 4.294758 1.390220 5.114901 3.746598 2.426179 4.890806 0.000000 2.415997 4.067284 5.454245 5.538645 6.182850 4.473549 6.809609 4.722159 8.346371 2.475544 2.844100 3.823202 2.461767 4.954330 4.276385 1.394030 5.131841 1.414533 0.000000 6.715873 1.420877 1.422781 1.422518 2.690867 7.313961 7.617362 7.031781 9.834341 2.629508 3.929478 1.511717 5.146980 2.474882 4.363653 3.131912 3.811984 5.342014 4.525356 0.000000 2.835030 6.835409 7.315691 7.342708 6.602377 1.265113 3.510581 1.389637 4.618583 3.920030 2.586704 5.085618 1.514894 5.239918 2.960991 4.365219 4.347917 2.511957 3.835152 6.500080 0.000000 4.813636 8.866596 9.227124 8.933862 7.898117 2.823328 2.476871 1.454555 2.465298 5.950947 4.537407 6.881679 3.813014 6.669962 4.276476 6.588437 5.473916 4.794306 6.116345 8.353916 2.473831 0.000000 8.859769 5.574786 4.088332 4.015189 1.467590 7.936582 6.295368 7.330389 8.571309 4.944231 5.139569 3.745170 6.548354 2.464276 4.258464 6.265390 2.870270 7.514212 7.418111 4.154605 7.217122 8.151781 0.000000 6.077288 9.226480 9.245086 8.979396 7.537195 3.685729 1.265057 2.491026 1.380165 6.336560 4.909619 6.993310 4.596663 6.467642 4.185826 7.244420 5.116813 5.804436 7.029315 8.490279 3.394143 1.550408 7.515482 0.000000 5.044359 6.297642 6.123542 6.077424 4.606374 3.312204 2.277769 2.626788 4.436775 3.497017 2.200009 3.953446 2.726408 3.428394 1.096009 4.675115 2.141631 4.107533 4.921653 5.457817 2.584404 3.396535 4.883964 3.132296 0.000000 4.548550 2.004081 3.729666 3.855498 5.117745 6.172431 7.791823 6.227261 9.671817 2.200564 3.474265 2.816759 3.939606 4.221746 4.688926 1.087157 4.982040 3.401658 2.133917 2.824096 5.450789 7.664180 6.533596 8.299556 5.642989 0.000000 7.051549 5.907788 5.036353 4.968760 2.732128 5.646451 3.815707 4.975375 6.116272 3.961346 3.440283 3.463626 4.637219 2.191342 2.146166 5.400461 1.092545 5.853307 6.192972 4.666061 4.955964 5.674672 2.530856 5.017506 2.448390 6.063010 0.000000 2.622004 4.468268 6.080767 6.186324 7.111627 5.203207 7.816024 5.568108 9.233135 3.472497 3.937354 4.723413 3.435877 5.944252 5.369562 2.172428 6.207061 2.170375 1.093650 5.195109 4.681432 6.920909 8.401346 7.948964 5.992632 2.473191 7.275226 0.000000 4.005028 7.023556 7.620738 7.034777 6.416545 3.224908 2.961101 1.021207 4.163444 4.268341 3.035499 5.186208 2.564636 5.156900 3.044120 4.909725 4.216647 3.555987 4.632157 6.573811 2.083622 2.147951 6.904553 2.900926 2.619826 5.928900 4.684202 5.506036 0.000000 4.682187 9.293659 9.634369 9.560030 8.492547 2.352331 3.149236 2.066452 2.778067 6.348135 4.931345 7.371188 4.022745 7.229957 4.789565 6.872884 6.048027 4.871964 6.262400 8.844504 2.524402 1.106536 8.781111 2.178899 3.918961 7.958303 6.282122 6.994289 2.991422 0.000000 5.221385 9.480903 9.999503 9.508724 8.642385 3.724804 3.216343 2.115768 2.710718 6.648444 5.303052 7.597455 4.525588 7.430041 5.119254 7.197853 6.280650 5.352751 6.654188 9.028429 3.301503 1.106125 8.899355 2.188908 4.301551 8.249831 6.477281 7.380850 2.499874 1.794652 0.000000 8.899014 6.073953 4.897886 4.378653 2.133951 7.905359 5.802172 7.001741 8.028687 5.184297 5.198332 4.120640 6.550220 2.798377 4.189728 6.548950 2.868797 7.597963 7.621571 4.688347 7.098646 7.737666 1.106133 7.024893 4.677349 6.908064 2.339573 8.634593 6.491669 8.467996 8.395316 0.000000 8.871059 6.102546 4.468732 4.837303 2.133544 7.623832 6.010524 7.256495 8.236094 5.169912 5.184637 4.118762 6.529914 2.795774 4.181698 6.522220 2.863331 7.568917 7.589779 4.701330 7.057474 7.972845 1.106054 7.243273 4.675324 6.877910 2.338951 8.598349 6.974539 8.503153 8.806748 1.813854 0.000000 9.805730 5.888265 4.224569 4.155845 2.041216 8.999190 7.366987 8.406806 9.626699 5.753272 6.113992 4.432223 7.543496 3.322656 5.321828 6.986520 3.937412 8.435576 8.218455 4.498183 8.280039 9.243076 1.098966 8.594620 5.979432 7.114028 3.625652 9.152374 7.951511 9.879512 9.974433 1.804278 1.804190 0.000000 8.084391 11.041319 10.810516 10.576086 8.818652 5.458513 2.558601 4.554616 1.019954 8.210252 6.809624 8.691949 6.618628 7.942877 5.869898 9.219146 6.528271 7.848987 9.069256 10.171229 5.394514 3.409193 8.484268 2.072809 4.792130 10.258406 6.122666 10.001328 4.911336 3.726877 3.687555 7.908706 8.092876 9.502257 0.000000 7.312905 11.251064 11.330014 11.067079 9.628980 4.893505 3.241630 4.047779 1.019067 8.330637 6.886880 9.073419 6.336168 8.574135 6.270361 9.113214 7.214644 7.372871 8.705225 10.572343 4.939075 2.623877 9.531323 2.108398 5.212556 10.188455 7.053429 9.517701 4.572263 2.701944 2.597225 8.998085 9.205646 10.595787 1.756388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3504775 0.1422053 0.1058343</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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 74460 LenC2= 11799 LenP2D= 37300.</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= 264 RedAO= T EigKep= 1.92D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.40333710725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.14350051622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.259836591030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.63943234201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.495931825790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.59596168860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043470653406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.77665173986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180690051259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.82752627887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050874539013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83056262872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003036349848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83188910743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001326478708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83196944428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080336852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83197449057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005046290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192742621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047064354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192623603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001190185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192809339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001857365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192810654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192815994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192816278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192816336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192816332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.83192816336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1311.83192816</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.307907701967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.333610176724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.588643054671e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.97625816e+00 -4.70801132e-01 1.38516335e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038046201 0.029272274 0.002752105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025711597 0.033319484 0.010432089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024454444 -0.008098409 -0.037384725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020648885 -0.022768652 0.041111735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018916727 -0.001206405 -0.023473302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022736531 -0.001824333 -0.034316368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035647195 -0.031363162 0.012720114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014330076 0.015137388 -0.002403326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008549367 -0.004141097 -0.003244084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015962312 0.006599318 0.000867765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005153524 0.000217326 -0.000850576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015728629 -0.007718206 -0.000409297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003870471 0.022709872 0.016530738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623029 0.011633002 0.004433190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400998 -0.024997433 -0.005030799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026850248 0.045378270 0.006280198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029637323 -0.001664487 -0.003925283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026998448 -0.036725575 -0.005838469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009162424 0.003501431 0.001067859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032378608 -0.010751423 -0.013147564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018463694 -0.013242072 0.023506992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008324676 0.009297488 -0.000125489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908271 -0.017247522 0.017256288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039348256 0.012057751 -0.015464467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006217587 0.001629560 0.000216882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005802062 -0.007363923 -0.000909679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156663 -0.004834101 -0.001110632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279281 0.005331125 0.000981198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231050 -0.001304659 0.002047950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301721 0.003925954 -0.003861348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005539798 0.001984913 0.005572000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873598 0.003450050 0.004760004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003552075 -0.008742619 0.002572852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005352590 0.000183954 -0.000740921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995474 -0.005970264 0.001209711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115830 0.004335181 -0.002083342</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045378270</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016183749</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88233584475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235452727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018682526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235411555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000411720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235462657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000511019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235465398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235466228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235466253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235466257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88235466259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1311.88235466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306003346622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253197067423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549951017704e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-24.297502 -24.285010 -24.284933 -24.279118 -18.811424 -18.761371 -18.748646 -14.048698 -14.045634 -10.145910 -10.032250 -10.020138 -9.999748 -9.994751 -9.966219 -9.964503 -9.951077 -9.946685 -9.944383 -9.939649 -9.928137 -9.927041 -9.924363 -9.923633 -1.175277 -1.108717 -1.099452 -1.092179 -0.992505 -0.974773 -0.961672 -0.863668 -0.854967 -0.821637 -0.776501 -0.742810 -0.711624 -0.699874 -0.683383 -0.659813 -0.628916 -0.602569 -0.583910 -0.565994 -0.564814 -0.550097 -0.526642 -0.514241 -0.510952 -0.500813 -0.495946 -0.487811 -0.474509 -0.462286 -0.450288 -0.447708 -0.434297 -0.430425 -0.429301 -0.414203 -0.412142 -0.398025 -0.386539 -0.383164 -0.381005 -0.378864 -0.370249 -0.368282 -0.367548 -0.356703 -0.355278 -0.346935 -0.343621 -0.341688 -0.337417 -0.331872 -0.329002 -0.321832 -0.309392 -0.290359 -0.285408 -0.264228 -0.256823 -0.241116 -0.234190 -0.228823 -0.219124 -0.201999 -0.098077 -0.055104 -0.052805 -0.047905 -0.028378 0.018477 0.026003 0.027479 0.036522 0.044424 0.050560 0.059484 0.074259 0.081006 0.082879 0.098815 0.102575 0.116602 0.121211 0.134056 0.140360 0.148157 0.148975 0.154467 0.159186 0.165243 0.168017 0.178371 0.190568 0.202882 0.206941 0.211007 0.218351 0.224871 0.232956 0.238772 0.246413 0.250562 0.253388 0.262662 0.264505 0.273263 0.279900 0.288264 0.291205 0.295269 0.299932 0.303745 0.311315 0.325002 0.332492 0.335678 0.340955 0.344994 0.348851 0.360134 0.365754 0.365901 0.372986 0.375501 0.393871 0.397043 0.398621 0.403394 0.410845 0.416901 0.422136 0.433974 0.445945 0.448142 0.451883 0.456019 0.468376 0.474607 0.479320 0.488192 0.492951 0.518807 0.523881 0.538987 0.550636 0.568694 0.577955 0.588441 0.604196 0.609864 0.619527 0.640952 0.644594 0.684059 0.693007 0.706039 0.719994 0.729690 0.738480 0.748519 0.768066 0.777073 0.785513 0.801392 0.816733 0.818668 0.826734 0.832829 0.846404 0.853193 0.875304 0.890478 0.900409 0.917242 0.922526 0.937986 0.941814 0.957503 0.964262 0.975630 0.985454 1.002748 1.006031 1.023035 1.032195 1.043712 1.045235 1.064332 1.072798 1.085411 1.102716 1.111755 1.121330 1.125328 1.155103 1.163087 1.179038 1.190378 1.203226 1.205381 1.248933 1.258452 1.271526 1.299197 1.331974 1.372674 1.433158 1.456839 1.470771 1.652464 1.751127 1.784652 1.789649 1.917534 1.945182 2.249859 22.224058 22.383037 22.405530 22.475540 22.501782 22.532181 22.555865 22.568411 22.585777 22.607881 22.663099 22.704883 22.739678 22.771975 22.795470 31.416569 31.454886 41.515860 41.549116 41.559229 52.918092 52.966266 52.989938 53.088627</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">37.166342 37.166670 37.166791 37.167610 29.115749 29.117653 29.117256 22.046053 22.045681 15.965436 15.959091 15.956037 15.955682 15.955290 15.956802 15.958152 15.954453 15.952741 15.953424 15.951662 15.953636 15.953031 15.952234 15.953655 3.295472 3.664190 3.877954 3.875329 2.542627 2.450962 2.494331 2.162773 2.122267 1.549670 1.684500 1.643962 1.707226 1.790469 1.685778 1.916379 2.045514 1.722561 1.838032 1.899216 1.809118 1.621816 1.460614 1.553228 2.128941 2.709420 2.136633 1.935913 1.788935 1.413435 1.644564 1.555853 1.818961 1.441175 1.335512 1.373249 1.640488 1.959227 1.683293 1.901058 2.729512 2.079095 2.588567 1.778319 2.044643 2.041839 2.163110 1.661828 2.749071 2.961130 2.320262 2.641398 3.339048 1.898800 2.368266 2.268883 1.321625 1.802055 2.000087 2.192715 1.439704 2.208120 2.240403 1.841417 1.607915 1.813178 1.853278 2.125587 1.986014 2.543067 1.480883 1.869365 2.503809 2.368683 1.958117 4.200717 2.349911 1.181307 1.359540 1.443160 1.445397 1.569148 1.889041 1.814060 2.157603 1.399212 1.643864 1.382810 1.216907 1.643864 1.717996 1.705642 1.910236 1.718506 2.018011 1.850650 1.136286 1.489351 1.572880 1.585144 1.605571 1.491185 1.366119 1.762984 1.787626 1.690831 1.589598 1.469737 1.554578 1.619725 1.790978 2.007464 1.560711 1.692976 1.810775 2.395782 2.068012 2.079099 1.617241 2.113980 1.870739 1.776732 1.724870 1.869847 1.823131 2.370926 1.988221 2.183318 2.038554 2.247671 2.271552 1.824401 1.860079 1.936916 2.334036 2.441586 2.265624 2.604007 2.729893 2.373248 2.121493 2.095647 2.545161 1.984674 2.280837 2.495207 1.982686 2.361207 2.547750 2.699884 2.675856 2.968784 2.271914 2.198678 2.568148 2.453869 2.899384 2.319672 2.521888 2.681387 2.817344 2.811124 2.527067 2.692208 3.148689 2.801208 2.874882 2.815089 2.714282 2.773399 2.714916 3.003834 2.957387 2.843099 2.982463 2.724737 3.201586 3.205002 2.956786 2.946882 2.978638 2.934368 3.186099 2.890736 2.766782 2.689702 2.815139 2.802962 2.646574 2.995298 2.957131 2.932752 3.231914 3.279883 3.203937 3.064663 3.219540 3.197718 3.328360 3.122187 3.179285 3.238200 3.390917 3.359502 3.035881 3.167913 3.506527 3.102422 3.166543 4.972566 5.075579 5.543262 6.156959 6.415623 6.404449 6.499064 57.407830 57.405057 57.394404 57.403053 57.390800 57.402469 57.390951 57.398231 57.400422 57.414260 57.405340 57.401190 57.400369 57.397293 57.380078 80.073610 80.074798 105.847133 105.841733 105.842702 135.442801 135.434113 135.434400 135.430862</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.306003346622D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13955.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 18:03:54 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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.149500 -0.160372 -0.124554 -0.142869 -0.273157 -0.216839 -0.235920 -0.336962 -0.609938 0.179714 0.346347 -0.070545 -0.069509 0.310614 -0.393866 -0.283417 -0.422257 0.208997 -0.464431 0.276851 0.104445 -0.501504 -0.530593 0.259808 0.280369 0.288909 0.265818 0.261494 0.328762 0.260759 0.258306 0.226179 0.221885 0.249499 0.337099 0.320378</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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                                rows="264">1.13099 0.86131 1.02717 0.91456 1.24190 1.28111 1.39276 0.40893 0.42214 0.49939 1.13101 0.86124 1.02905 0.91196 1.39860 1.11132 1.40487 0.48851 0.33225 0.50647 1.13104 0.86123 1.03123 0.91424 1.29826 1.38006 1.22765 0.42892 0.48257 0.40028 1.13104 0.86123 1.03107 0.91415 1.36803 1.36051 1.17803 0.46731 0.46995 0.37431 1.13231 0.85936 0.94432 0.90110 1.15622 0.98218 1.29825 0.34998 0.15700 0.46601 1.13254 0.85915 0.97621 0.86442 1.21502 1.08719 1.06860 0.37824 0.38747 0.25869 1.13251 0.85922 0.97131 0.85892 1.09194 1.25011 1.03931 0.27234 0.40636 0.39019 1.15917 0.83118 0.82787 0.69332 0.98830 1.12195 1.00150 0.15480 0.39000 0.17846 1.15913 0.83131 0.82617 0.72176 0.96971 0.99238 1.18057 0.16735 0.21822 0.53660 1.17435 0.81375 0.74745 0.50844 0.89747 0.91825 0.78016 -0.20715 -0.10784 0.20443 1.17432 0.81375 0.74661 0.50379 0.89640 0.91974 0.79260 -0.28380 -0.08001 0.21803 1.17418 0.81392 0.73658 0.47814 0.85612 0.90571 0.88439 -0.10184 -0.00684 0.26173 1.17425 0.81381 0.74476 0.45221 0.89856 0.91323 0.82259 -0.06908 0.04152 0.25978 1.17445 0.81379 0.77483 0.34822 0.85441 0.87578 0.79944 0.04450 -0.12255 0.18618 1.17437 0.81379 0.75290 0.62146 0.97500 0.91367 0.72702 0.21496 0.03521 0.21036 1.17435 0.81396 0.75172 0.57551 0.96478 0.90260 0.75200 0.16176 0.03827 0.22737 1.17430 0.81402 0.74715 0.54590 0.89914 0.95441 0.79107 0.04713 0.16889 0.27202 1.17448 0.81381 0.77472 0.36664 0.80560 0.85152 0.83978 0.02569 -0.02202 0.18581 1.17434 0.81407 0.75042 0.55671 0.90103 0.95712 0.77432 0.04965 0.17318 0.24756 1.17491 0.81364 0.80864 0.39778 0.88833 0.68118 0.70097 0.10766 0.09188 0.07310 1.17451 0.81388 0.78604 0.28050 0.88325 0.77144 0.83526 0.11208 0.16447 0.04130 1.17423 0.81427 0.72998 0.65848 0.82710 0.86436 0.97915 0.12248 0.08892 0.22645 1.17435 0.81429 0.74991 0.69252 0.98412 0.68075 0.96960 0.22685 0.05909 0.18123 1.17463 0.81417 0.79794 0.22560 0.83832 0.90084 0.71556 0.01184 0.11066 0.15630 0.50476 0.17180 0.51253 0.20089 0.51385 0.22523 0.50904 0.23094 0.49140 0.17608 0.49888 0.21213 0.50963 0.23587 0.51143 0.26148 0.51129 0.25962 0.51166 0.23106 0.48592 0.17072 0.49188 0.18119</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.180252 -0.175301 -0.155485 -0.155628 -0.246735 -0.227526 -0.272205 -0.346543 -0.603190 0.270700 0.298555 -0.002083 -0.051631 0.250958 -0.438736 -0.362330 -0.414043 0.183968 -0.398401 0.261912 0.137254 -0.485419 -0.532708 0.254143 0.323439 0.286580 0.260914 0.260027 0.332521 0.288995 0.254500 0.227092 0.229093 0.257282 0.343356 0.326927</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.58169989e+00 -2.01201073e+00 1.16645344e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.5620 -5.1140 2.9648</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.8320</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.1543 -120.0193 -143.2130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4442 14.3505 4.1048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3079 6.4429 -16.7508 -12.4442 14.3505 4.1048</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">401.4969 -95.8954 -19.7756 -43.9854 -142.3032 17.9807 -3.8841 -13.6779 -7.2110 15.3110</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6182.5421 -2859.0351 -404.2640 -532.2995 368.1214 3.7260 109.1487 230.2764 111.5779 -1505.9646 -1445.1759 -633.1224 69.8162 56.1015 26.1665</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1311.8823547</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.371E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.243E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.663668,4.7901389,-12.453807,-9.2519318,10.6692533,3.0518486</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12F4N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5816999 -2.0120107 1.1664534</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.90355555"
                        y3="3.74031799"
                        z3="-0.31256948">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019207 -0.000003960 0.000007114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020688 -0.000011682 -0.000009218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010000 0.000001993 0.000017642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006195 -0.000011421 0.000012368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006312 0.000014967 -0.000013192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009727 0.000010508 -0.000003434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011111 -0.000003080 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007918 0.000003241 0.000004184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008724 -0.000000206 -0.000001026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015992 0.000004349 -0.000001090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014070 0.000014369 0.000020458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015373 -0.000023056 -0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017344 -0.000025458 -0.000012800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013079 -0.000005866 0.000013689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002876 -0.000004947 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012620 -0.000020169 0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000275 -0.000000042 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007785 0.000017929 -0.000021317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001634 -0.000000639 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010553 0.000015340 -0.000028363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022855 0.000031313 0.000023863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009011 -0.000034718 -0.000021105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008353 -0.000025075 0.000005399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033283 0.000028925 0.000015724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003733 -0.000004542 -0.000009449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012496 -0.000002075 0.000004444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009547 0.000004200 -0.000005006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004048 -0.000001470 0.000001444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002799 -0.000007168 -0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006248 0.000015510 0.000004872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003184 0.000010238 0.000002423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003789 0.000000957 -0.000005684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000963 -0.000002615 -0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004071 0.000001252 -0.000003892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004523 0.000005567 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000990 0.000007530 -0.000005823</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.16590674"
                        y3="1.76882559"
                        z3="0.58103419"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.69996563"
                        y3="-0.05618998"
                        z3="-0.61670074"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-4.39127782"
                        y3="-0.19658039"
                        z3="1.63302558"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.18905293"
                        y3="-2.21160147"
                        z3="0.26575957"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.11644183"
                        y3="1.1401112"
                        z3="-1.59819357"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.22219623"
                        y3="-2.39349029"
                        z3="0.19436161"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.16492374"
                        y3="0.37318333"
                        z3="0.59835312"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.54284241"
                        y3="-2.46439879"
                        z3="0.17414445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33714235"
                        y3="1.01698445"
                        z3="0.09230758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.02647712"
                        y3="0.52699802"
                        z3="-0.07820438"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40781101"
                        y3="0.04906175"
                        z3="0.22944886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12566298"
                        y3="1.45514801"
                        z3="-0.21692829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11354255"
                        y3="-1.3378571"
                        z3="0.15909328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.27034347"
                        y3="-0.88384008"
                        z3="-0.12272378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5315006"
                        y3="2.44572276"
                        z3="0.09666201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.77254831"
                        y3="-1.79369337"
                        z3="-0.01441379"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8479586"
                        y3="2.81721015"
                        z3="-0.19747327"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.46177496"
                        y3="3.32865073"
                        z3="-0.04278404"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.86521488"
                        y3="0.38661533"
                        z3="0.44698199"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.54030775"
                        y3="0.98297629"
                        z3="-0.48289582"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.46325526"
                        y3="-0.26492408"
                        z3="0.44708127"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.94501662"
                        y3="-3.6572619"
                        z3="0.19993332"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.33683579"
                        y3="-1.79894341"
                        z3="0.26115947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29093525"
                        y3="-1.26615815"
                        z3="-0.23874875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5293823"
                        y3="2.86309771"
                        z3="0.20593719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55590468"
                        y3="-2.86358256"
                        z3="-0.0597789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.61595432"
                        y3="4.41135518"
                        z3="-0.03564844"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.62887785"
                        y3="0.21985725"
                        z3="1.4539282"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.93039135"
                        y3="0.17094014"
                        z3="-0.45637219"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.11094415"
                        y3="-0.04422369"
                        z3="1.31616277"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.29280338"
                        y3="-3.99175663"
                        z3="1.02834258"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.50360601"
                        y3="-3.94479657"
                        z3="-0.77260802"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9414939"
                        y3="-4.1086719"
                        z3="0.30476205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.53557815"
                        y3="-3.47412927"
                        z3="0.03027916"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.43677151"
                        y3="-1.97555623"
                        z3="0.19468521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.16571279999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130155</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12F4N2O3)]</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="1.90356"
                        y3="3.74032"
                        z3="-0.31257"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.16591"
                        y3="1.76883"
                        z3="0.58103"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.69997"
                        y3="-0.05619"
                        z3="-0.6167"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-4.39128"
                        y3="-0.19658"
                        z3="1.63303"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.18905"
                        y3="-2.2116"
                        z3="0.26576"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.11644"
                        y3="1.14011"
                        z3="-1.59819"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.2222"
                        y3="-2.39349"
                        z3="0.19436"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.16492"
                        y3="0.37318"
                        z3="0.59835"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.54284"
                        y3="-2.4644"
                        z3="0.17414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33714"
                        y3="1.01698"
                        z3="0.09231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.02648"
                        y3="0.5270"
                        z3="-0.0782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40781"
                        y3="0.04906"
                        z3="0.22945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12566"
                        y3="1.45515"
                        z3="-0.21693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11354"
                        y3="-1.33786"
                        z3="0.15909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.27034"
                        y3="-0.88384"
                        z3="-0.12272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5315"
                        y3="2.44572"
                        z3="0.09666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.77255"
                        y3="-1.79369"
                        z3="-0.01441"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.84796"
                        y3="2.81721"
                        z3="-0.19747"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.46178"
                        y3="3.32865"
                        z3="-0.04278"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.86522"
                        y3="0.38662"
                        z3="0.44698"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.54031"
                        y3="0.98298"
                        z3="-0.4829"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.46326"
                        y3="-0.26492"
                        z3="0.44708"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.94502"
                        y3="-3.65726"
                        z3="0.19993"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.33684"
                        y3="-1.79894"
                        z3="0.26116"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.29094"
                        y3="-1.26616"
                        z3="-0.23875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.52938"
                        y3="2.8631"
                        z3="0.20594"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55591"
                        y3="-2.86358"
                        z3="-0.05978"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.61595"
                        y3="4.41136"
                        z3="-0.03565"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.62888"
                        y3="0.21986"
                        z3="1.45393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.93039"
                        y3="0.17094"
                        z3="-0.45637"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.11094"
                        y3="-0.04422"
                        z3="1.31616"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.2928"
                        y3="-3.99176"
                        z3="1.02834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.50361"
                        y3="-3.9448"
                        z3="-0.77261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94149"
                        y3="-4.10867"
                        z3="0.30476"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.53558"
                        y3="-3.47413"
                        z3="0.03028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.43677"
                        y3="-1.97556"
                        z3="0.19469"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 F 4 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.16571279999977</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/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/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-5621.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=000130155-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">000130155</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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">0.000109 0.000028 0.083688 0.017282</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.268690e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2085.3602836702</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="1.903556"
                                 y3="3.740318"
                                 z3="-0.312569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.165907"
                                 y3="1.768826"
                                 z3="0.581034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.699966"
                                 y3="-0.05619"
                                 z3="-0.616701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.391278"
                                 y3="-0.19658"
                                 z3="1.633026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.189053"
                                 y3="-2.211601"
                                 z3="0.26576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.116442"
                                 y3="1.140111"
                                 z3="-1.598194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.222196"
                                 y3="-2.39349"
                                 z3="0.194362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.164924"
                                 y3="0.373183"
                                 z3="0.598353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.542842"
                                 y3="-2.464399"
                                 z3="0.174144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337142"
                                 y3="1.016984"
                                 z3="0.092308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.026477"
                                 y3="0.526998"
                                 z3="-0.078204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.407811"
                                 y3="0.049062"
                                 z3="0.229449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.125663"
                                 y3="1.455148"
                                 z3="-0.216928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.113543"
                                 y3="-1.337857"
                                 z3="0.159093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.270343"
                                 y3="-0.88384"
                                 z3="-0.122724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.531501"
                                 y3="2.445723"
                                 z3="0.096662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.772548"
                                 y3="-1.793693"
                                 z3="-0.014414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.847959"
                                 y3="2.81721"
                                 z3="-0.197473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.461775"
                                 y3="3.328651"
                                 z3="-0.042784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.865215"
                                 y3="0.386615"
                                 z3="0.446982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.540308"
                                 y3="0.982976"
                                 z3="-0.482896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.463255"
                                 y3="-0.264924"
                                 z3="0.447081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.945017"
                                 y3="-3.657262"
                                 z3="0.199933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.336836"
                                 y3="-1.798943"
                                 z3="0.261159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.290935"
                                 y3="-1.266158"
                                 z3="-0.238749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.529382"
                                 y3="2.863098"
                                 z3="0.205937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.555905"
                                 y3="-2.863583"
                                 z3="-0.059779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.615954"
                                 y3="4.411355"
                                 z3="-0.035648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.628878"
                                 y3="0.219857"
                                 z3="1.453928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.930391"
                                 y3="0.17094"
                                 z3="-0.456372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.110944"
                                 y3="-0.044224"
                                 z3="1.316163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.292803"
                                 y3="-3.991757"
                                 z3="1.028343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.503606"
                                 y3="-3.944797"
                                 z3="-0.772608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.941494"
                                 y3="-4.108672"
                                 z3="0.304762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.535578"
                                 y3="-3.474129"
                                 z3="0.030279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.436772"
                                 y3="-1.975556"
                                 z3="0.194685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 F 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.16571279999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.443888 0.000000 7.623154 2.247325 0.000000 7.675249 2.240603 2.275142 0.000000 7.854583 4.110650 2.776219 2.715708 0.000000 3.144042 7.627380 7.968105 8.282112 7.380214 0.000000 6.294394 8.488725 8.299485 8.053642 6.414226 3.963682 0.000000 3.709235 7.462520 7.969769 7.647965 6.867660 2.327090 2.796599 0.000000 7.209702 10.599319 10.551778 10.293594 8.736034 4.692664 2.321817 3.726435 0.000000 4.252364 2.967496 3.600414 3.629641 3.726046 4.765225 5.694674 4.575933 7.711090 0.000000 3.728777 4.421857 4.792635 4.792539 4.237673 3.497737 4.337760 3.214224 6.280320 1.458978 0.000000 5.701495 2.484372 2.445613 2.442235 2.392123 5.920138 6.137122 5.594329 8.338671 1.449832 2.499766 0.000000 2.415837 5.360583 6.031742 6.048733 5.682852 2.443429 4.401889 2.448248 5.918383 2.520520 1.445308 3.829069 0.000000 6.492104 3.747227 2.988998 2.943309 1.389794 6.048233 5.439275 5.566221 7.738834 2.480430 2.848452 1.419538 4.293568 0.000000 4.907776 5.216534 5.062903 5.028488 3.725760 3.791262 3.330619 3.237076 5.512308 2.498675 1.432451 2.857769 2.492250 2.443044 0.000000 3.693652 2.762770 4.099710 4.185750 4.946387 5.116692 6.784185 5.157860 8.611715 1.441905 2.477777 2.555296 2.853086 3.828596 3.792197 0.000000 6.154324 4.955904 4.336621 4.284861 2.468328 5.122481 4.044913 4.535915 6.353704 2.868808 2.455222 2.475742 3.768181 1.426940 1.388231 4.308247 0.000000 1.407004 5.181123 6.261921 6.315320 6.465369 3.149714 5.739506 3.460482 7.076399 2.845954 2.436007 4.294758 1.390220 5.114901 3.746598 2.426180 4.890806 0.000000 2.415998 4.067284 5.454245 5.538645 6.182850 4.473549 6.809609 4.722160 8.346371 2.475545 2.844100 3.823202 2.461767 4.954330 4.276385 1.394030 5.131841 1.414533 0.000000 6.715874 1.420877 1.422781 1.422519 2.690867 7.313962 7.617361 7.031781 9.834341 2.629508 3.929478 1.511717 5.146980 2.474882 4.363652 3.131912 3.811984 5.342015 4.525356 0.000000 2.835031 6.835410 7.315691 7.342708 6.602377 1.265113 3.510580 1.389637 4.618583 3.920030 2.586704 5.085618 1.514895 5.239918 2.960991 4.365220 4.347917 2.511957 3.835152 6.500080 0.000000 4.813636 8.866596 9.227124 8.933862 7.898117 2.823328 2.476871 1.454554 2.465298 5.950946 4.537407 6.881678 3.813014 6.669962 4.276476 6.588437 5.473915 4.794305 6.116344 8.353916 2.473830 0.000000 8.859769 5.574786 4.088332 4.015189 1.467591 7.936582 6.295369 7.330389 8.571309 4.944231 5.139569 3.745170 6.548354 2.464276 4.258464 6.265391 2.870271 7.514212 7.418112 4.154605 7.217122 8.151781 0.000000 6.077288 9.226480 9.245086 8.979396 7.537195 3.685728 1.265057 2.491026 1.380164 6.336559 4.909619 6.993310 4.596663 6.467643 4.185827 7.244420 5.116813 5.804436 7.029315 8.490279 3.394143 1.550407 7.515483 0.000000 5.044359 6.297642 6.123542 6.077424 4.606374 3.312204 2.277769 2.626788 4.436775 3.497017 2.200008 3.953446 2.726407 3.428395 1.096010 4.675116 2.141631 4.107533 4.921653 5.457817 2.584404 3.396534 4.883965 3.132296 0.000000 4.548550 2.004082 3.729666 3.855499 5.117745 6.172431 7.791823 6.227262 9.671817 2.200565 3.474265 2.816759 3.939606 4.221746 4.688926 1.087157 4.982040 3.401658 2.133917 2.824096 5.450790 7.664179 6.533596 8.299556 5.642989 0.000000 7.051550 5.907789 5.036354 4.968760 2.732128 5.646452 3.815707 4.975375 6.116272 3.961346 3.440283 3.463627 4.637219 2.191342 2.146166 5.400462 1.092546 5.853307 6.192973 4.666061 4.955964 5.674672 2.530856 5.017507 2.448390 6.063010 0.000000 2.622004 4.468268 6.080768 6.186324 7.111626 5.203207 7.816023 5.568108 9.233135 3.472498 3.937354 4.723413 3.435877 5.944252 5.369562 2.172428 6.207060 2.170375 1.093650 5.195109 4.681432 6.920909 8.401346 7.948964 5.992631 2.473190 7.275226 0.000000 4.005028 7.023557 7.620739 7.034777 6.416545 3.224908 2.961100 1.021207 4.163444 4.268341 3.035499 5.186208 2.564636 5.156901 3.044120 4.909725 4.216647 3.555987 4.632157 6.573811 2.083622 2.147951 6.904554 2.900926 2.619826 5.928900 4.684203 5.506035 0.000000 4.682186 9.293658 9.634369 9.560030 8.492547 2.352331 3.149236 2.066451 2.778067 6.348134 4.931345 7.371188 4.022745 7.229957 4.789565 6.872884 6.048026 4.871963 6.262400 8.844504 2.524401 1.106535 8.781111 2.178898 3.918960 7.958303 6.282122 6.994288 2.991421 0.000000 5.221385 9.480903 9.999503 9.508724 8.642385 3.724804 3.216342 2.115768 2.710718 6.648443 5.303052 7.597455 4.525588 7.430041 5.119255 7.197853 6.280649 5.352751 6.654188 9.028429 3.301503 1.106125 8.899355 2.188907 4.301551 8.249831 6.477282 7.380849 2.499874 1.794652 0.000000 8.899014 6.073954 4.897886 4.378654 2.133952 7.905359 5.802172 7.001741 8.028687 5.184297 5.198332 4.120640 6.550220 2.798377 4.189728 6.548951 2.868798 7.597963 7.621571 4.688347 7.098646 7.737666 1.106134 7.024893 4.677349 6.908065 2.339573 8.634593 6.491668 8.467996 8.395316 0.000000 8.871060 6.102547 4.468732 4.837304 2.133545 7.623832 6.010524 7.256495 8.236094 5.169912 5.184638 4.118763 6.529914 2.795774 4.181698 6.522221 2.863332 7.568917 7.589780 4.701331 7.057475 7.972845 1.106054 7.243273 4.675324 6.877910 2.338950 8.598350 6.974539 8.503153 8.806748 1.813854 0.000000 9.805731 5.888265 4.224569 4.155846 2.041217 8.999190 7.366987 8.406807 9.626699 5.753272 6.113992 4.432224 7.543496 3.322656 5.321828 6.986520 3.937413 8.435576 8.218455 4.498183 8.280039 9.243076 1.098966 8.594620 5.979432 7.114029 3.625652 9.152374 7.951511 9.879511 9.974432 1.804278 1.804190 0.000000 8.084391 11.041319 10.810516 10.576086 8.818652 5.458512 2.558601 4.554615 1.019953 8.210251 6.809624 8.691949 6.618628 7.942878 5.869898 9.219146 6.528271 7.848987 9.069256 10.171229 5.394514 3.409193 8.484268 2.072809 4.792130 10.258405 6.122666 10.001327 4.911335 3.726877 3.687555 7.908705 8.092876 9.502257 0.000000 7.312904 11.251065 11.330015 11.067079 9.628981 4.893505 3.241630 4.047779 1.019068 8.330637 6.886881 9.073419 6.336169 8.574136 6.270362 9.113215 7.214644 7.372871 8.705226 10.572343 4.939075 2.623878 9.531323 2.108398 5.212557 10.188455 7.053430 9.517701 4.572263 2.701944 2.597225 8.998085 9.205646 10.595787 1.756389 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12F4N2O3</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="-1.879068"
                                 y3="3.754173"
                                 z3="0.023802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.162221"
                                 y3="1.5513"
                                 z3="-0.393181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.574283"
                                 y3="-0.193959"
                                 z3="0.961347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.378809"
                                 y3="-0.492446"
                                 z3="-1.285643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.042908"
                                 y3="-2.365534"
                                 z3="0.157265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.240157"
                                 y3="1.291984"
                                 z3="1.42739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.365891"
                                 y3="-2.360708"
                                 z3="-0.106498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.19881"
                                 y3="0.365557"
                                 z3="-0.706942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.68552"
                                 y3="-2.364435"
                                 z3="-0.207204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.289154"
                                 y3="0.917957"
                                 z3="-0.005374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.09653"
                                 y3="0.48066"
                                 z3="0.126035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.333863"
                                 y3="-0.087294"
                                 z3="-0.013417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.171063"
                                 y3="1.447187"
                                 z3="0.136999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.991928"
                                 y3="-1.456291"
                                 z3="0.141547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.387581"
                                 y3="-0.915523"
                                 z3="0.259746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.529274"
                                 y3="2.336367"
                                 z3="-0.103075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.629767"
                                 y3="-1.859962"
                                 z3="0.274684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.84911"
                                 y3="2.795658"
                                 z3="0.033635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.482655"
                                 y3="3.257038"
                                 z3="-0.086504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.810708"
                                 y3="0.191912"
                                 z3="-0.175475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.612076"
                                 y3="1.036183"
                                 z3="0.359405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.523085"
                                 y3="-0.222665"
                                 z3="-0.580375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.74946"
                                 y3="-3.794841"
                                 z3="0.314718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.455864"
                                 y3="-1.741571"
                                 z3="-0.276781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.424584"
                                 y3="-1.259219"
                                 z3="0.347687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.544384"
                                 y3="2.716152"
                                 z3="-0.188077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.376797"
                                 y3="-2.916982"
                                 z3="0.385916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.671699"
                                 y3="4.331435"
                                 z3="-0.163988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.624143"
                                 y3="0.133992"
                                 z3="-1.518729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.022387"
                                 y3="0.292159"
                                 z3="0.262284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.117216"
                                 y3="-0.049004"
                                 z3="-1.497088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.130858"
                                 y3="-4.171466"
                                 z3="-0.521355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.248997"
                                 y3="-3.996715"
                                 z3="1.280192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.735027"
                                 y3="-4.280721"
                                 z3="0.297258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.718198"
                                 y3="-3.360478"
                                 z3="0.009903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.561001"
                                 y3="-1.853453"
                                 z3="-0.311751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 F 4 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.16571279999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3504775 0.1422053 0.1058343</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= 14196 NPrTT= 74460 LenC2= 11799 LenP2D= 37300.</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= 264 RedAO= T EigKep= 1.92D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.46073385360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.00994643733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.450787416274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.64243956652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.632493129192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.78751556901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145076002490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.86550863406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077993065054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.87832808224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012819448182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88192083889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003592756645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88231821840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397379508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88236263205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044413650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88236695054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004318493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239895015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031999610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239763128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001318867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239940156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001770275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239941275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239947791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239948133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239948155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239948154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.88239948158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1311.88239948</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306003215258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253196854382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549950955972e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231310 IEndB=      231310 NGot=   939524096 MDV=   327475097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475097 LenY=   327404960</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523468 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621133257.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 6.33D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.93D+02 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 8.51D-01 9.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 6.20D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.49D-07 4.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.10D-11 4.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 7.68D-15 1.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 552 with 111 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 198.88 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">253.150 -16.049 240.154 -1.391 -3.440 103.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.297 -50.593 496.664 -15.392 -4.844 195.266</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">PT3513.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 18:19:05 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-24.29750 -24.28502 -24.28493 -24.27911 -18.81142 -18.76137 -18.74865 -14.04870 -14.04564 -10.14591 -10.03225 -10.02014 -9.99975 -9.99476 -9.96622 -9.96450 -9.95108 -9.94669 -9.94438 -9.93964 -9.92814 -9.92704 -9.92436 -9.92363 -1.17528 -1.10871 -1.09945 -1.09218 -0.99250 -0.97477 -0.96167 -0.86367 -0.85497 -0.82164 -0.77650 -0.74281 -0.71162 -0.69987 -0.68338 -0.65981 -0.62892 -0.60257 -0.58391 -0.56600 -0.56481 -0.55010 -0.52664 -0.51424 -0.51095 -0.50081 -0.49595 -0.48781 -0.47451 -0.46229 -0.45029 -0.44771 -0.43430 -0.43043 -0.42930 -0.41420 -0.41214 -0.39802 -0.38654 -0.38316 -0.38100 -0.37886 -0.37025 -0.36828 -0.36755 -0.35670 -0.35528 -0.34694 -0.34362 -0.34169 -0.33742 -0.33187 -0.32900 -0.32183 -0.30939 -0.29036 -0.28540 -0.26423 -0.25683 -0.24112 -0.23419 -0.22883 -0.21912 -0.20200</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.09808 -0.05510 -0.05280 -0.04790 -0.02838 0.01847 0.02600 0.02748 0.03652 0.04442 0.05056 0.05948 0.07426 0.08100 0.08288 0.09881 0.10258 0.11660 0.12121 0.13407 0.14036 0.14816 0.14897 0.15446 0.15918 0.16524 0.16799 0.17837 0.19057 0.20289 0.20693 0.21101 0.21833 0.22488 0.23297 0.23878 0.24642 0.25055 0.25340 0.26266 0.26451 0.27327 0.27990 0.28828 0.29120 0.29529 0.29993 0.30375 0.31130 0.32502 0.33248 0.33567 0.34097 0.34500 0.34883 0.36012 0.36573 0.36590 0.37299 0.37550 0.39389 0.39705 0.39863 0.40338 0.41082 0.41689 0.42213 0.43396 0.44596 0.44813 0.45187 0.45602 0.46837 0.47461 0.47932 0.48819 0.49293 0.51879 0.52389 0.53900 0.55063 0.56870 0.57797 0.58844 0.60419 0.60987 0.61955 0.64093 0.64460 0.68401 0.69302 0.70602 0.72000 0.72966 0.73847 0.74853 0.76807 0.77707 0.78550 0.80139 0.81674 0.81867 0.82674 0.83282 0.84638 0.85320 0.87530 0.89047 0.90041 0.91724 0.92252 0.93796 0.94183 0.95750 0.96426 0.97563 0.98544 1.00275 1.00604 1.02303 1.03219 1.04371 1.04523 1.06434 1.07280 1.08543 1.10272 1.11178 1.12134 1.12534 1.15511 1.16310 1.17908 1.19051 1.20324 1.20541 1.24894 1.25846 1.27153 1.29919 1.33199 1.37271 1.43315 1.45681 1.47074 1.65245 1.75112 1.78462 1.78964 1.91754 1.94519 2.24981 22.22406 22.38303 22.40553 22.47554 22.50179 22.53218 22.55586 22.56841 22.58578 22.60788 22.66310 22.70489 22.73968 22.77198 22.79547 31.41656 31.45488 41.51586 41.54912 41.55923 52.91809 52.96627 52.98994 53.08862</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.180265 -0.175297 -0.155485 -0.155624 -0.246664 -0.227452 -0.272189 -0.346413 -0.603184 0.270542 0.298581 -0.002260 -0.051522 0.250777 -0.438867 -0.362302 -0.413801 0.183963 -0.398343 0.262015 0.136996 -0.485408 -0.532733 0.254133 0.323517 0.286649 0.260852 0.260014 0.332506 0.289014 0.254480 0.227091 0.229101 0.257295 0.343355 0.326930</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F F F F O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.180265 -0.175297 -0.155485 -0.155624 -0.246664 -0.227452 -0.272189 -0.013907 0.067100 0.270542 0.298581 -0.002260 -0.051522 0.250777 -0.115350 -0.075653 -0.152949 0.183963 -0.138329 0.262015 0.136996 0.058086 0.180754 0.254133</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.58086568e+00 -2.01958374e+00 -1.15561366e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53149890e+02 -1.60494605e+01 2.40153680e+02 -1.39084571e+00 -3.43985115e+00 1.03324111e+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">-3.0234 -0.0008 0.0004 0.0006 3.7638 5.7959 19.2325 27.9170 32.0844</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">19.2260 27.8952 32.0738 44.8105 48.1603 63.5775 65.4725 88.3386 105.0229 126.3975 159.2065 173.3485 194.0782 207.4493 216.7145 236.1307 262.0690 275.9538 291.8756 321.1057 331.0740 334.1349 340.6077 372.8714 391.1620 433.3062 454.6862 458.7910 461.1870 487.6949 525.5253 534.4851 537.6710 560.0361 571.2685 586.9721 596.8244 610.0692 628.9026 639.9144 651.0928 687.4145 718.4012 739.7595 760.5523 786.4199 800.3529 819.3428 820.5662 840.0823 893.3508 940.9902 959.3594 973.5720 984.0381 984.1748 1005.1950 1023.7665 1047.1612 1058.7957 1089.9594 1109.8983 1149.7982 1166.5587 1176.9964 1217.8141 1229.5028 1237.9577 1253.6961 1265.2115 1279.1139 1296.4760 1343.8418 1360.9436 1379.3918 1400.9128 1411.7505 1432.5033 1440.3938 1466.4326 1472.4118 1475.0125 1486.3895 1523.8834 1576.4359 1599.1838 1605.7728 1614.3335 1623.1610 1653.7024 2972.7839 2995.2424 3057.7601 3067.5870 3129.7293 3137.3349 3172.3460 3176.9828 3239.3465 3516.4451 3560.3214 3667.5735</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">8.6793 4.8828 7.7753 6.9244 8.4862 6.8669 3.8717 4.7082 6.1792 7.5720 3.5816 5.6006 9.2633 6.8020 4.8066 1.4214 10.2188 3.1160 4.9593 6.3755 6.6018 6.5738 6.4964 6.9407 6.0686 3.6825 4.6517 2.0656 5.8453 5.2741 4.4815 1.2870 6.1359 1.3965 5.4098 5.0198 5.5343 4.8042 2.2766 2.5746 7.9319 6.3894 4.8897 6.3755 7.3728 5.7611 4.5545 1.9885 2.7977 1.5414 5.9398 8.9449 1.4296 5.6719 6.9602 5.8344 1.3440 3.4437 5.3736 2.1285 3.6416 1.2521 1.4094 3.3459 1.3886 1.8746 3.1457 1.4395 1.9903 4.2013 1.7566 1.7389 4.5145 2.4810 3.2451 9.0412 2.8591 1.1153 1.3099 1.3193 1.0546 1.6383 1.9736 4.0744 7.9517 1.7071 5.2752 5.2186 6.3151 3.7311 1.0325 1.0590 1.1018 1.1048 1.0933 1.1002 1.0919 1.0931 1.0921 1.0449 1.0784 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0019 0.0022 0.0047 0.0082 0.0116 0.0164 0.0098 0.0216 0.0402 0.0713 0.0535 0.0992 0.2056 0.1725 0.1330 0.0467 0.4135 0.1398 0.2489 0.3873 0.4263 0.4324 0.4440 0.5686 0.5471 0.4074 0.5666 0.2562 0.7325 0.7391 0.7292 0.2166 1.0451 0.2581 1.0402 1.0190 1.1615 1.0535 0.5305 0.6212 1.9811 1.7789 1.4868 2.0556 2.5127 2.0992 1.7189 0.7865 1.1099 0.6409 2.7930 4.6665 0.7752 3.1675 3.9710 3.3296 0.8001 2.1265 3.4717 1.4058 2.5490 0.9088 1.0978 2.6827 1.1334 1.6380 2.8017 1.2998 1.8431 3.9624 1.6933 1.7221 4.8035 2.7075 3.6379 10.4544 3.3574 1.3485 1.6012 1.6716 1.3471 2.1000 2.5691 5.5746 11.6430 2.5721 8.0141 8.0129 9.8029 6.0117 5.3759 5.5978 6.0693 6.1254 6.3094 6.3805 6.4743 6.5006 6.7521 7.6129 8.0541 8.7523</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0604 1.1053 3.6317 2.7471 11.1831 4.8872 2.1998 2.7193 5.3737 10.9588 3.2729 2.6534 2.0056 0.2214 1.8996 0.9544 0.6410 8.3846 6.9184 3.1248 0.0795 2.0500 5.6805 6.9569 3.6032 18.5451 12.6793 0.7850 0.0909 13.4443 3.9236 144.0899 8.6734 131.7152 0.8795 21.5229 30.2020 21.0878 48.8490 72.8999 7.5528 1.9278 8.9990 1.7600 3.0187 3.0987 9.9702 21.9796 5.5384 41.6212 4.2871 26.0703 17.1614 161.3723 120.9390 171.9326 8.6880 88.3683 22.5286 7.6860 106.5995 0.3519 2.4452 111.3439 25.8632 180.0138 69.6244 22.9090 145.9118 238.3467 14.3213 20.5617 46.4591 108.5875 5.2095 5.5603 67.7286 42.5294 7.0066 41.5877 17.2383 62.0484 185.2141 203.5256 25.5895 70.9158 61.3723 163.9492 57.0634 336.6922 63.1989 48.2318 3.1505 36.3803 49.6985 19.2981 2.0968 4.3409 6.1051 48.5532 23.3155 29.7383</array>
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                        y3="-4.108672"
                        z3="0.304762"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.535578"
                        y3="-3.474129"
                        z3="0.030279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.436772"
                        y3="-1.975556"
                        z3="0.194685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.16571279999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5,21H,6,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,15,19,17,22,11,10,18,14,24,13,12,21,20,1,2,3,4,9,8,7,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,23.1/rA:36FFFFOO1O1NNC3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s5s12;s11;s10;s14s15;s1s13;s16s18;s2s3s4s12;s6s8s13;s8;s5;s7s9s22;s15;s16;s17;s19;s8;s22;s22;s23;s23;s23;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
