<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.6658"
                        y3="0.9766"
                        z3="-1.9797"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.1396"
                        y3="-0.0111"
                        z3="-1.3118"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.6798"
                        y3="-1.5864"
                        z3="-1.6137"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.6759"
                        y3="-1.3850"
                        z3="0.3088"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.1928"
                        y3="-0.9997"
                        z3="0.3201"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.4916"
                        y3="1.2538"
                        z3="-0.0602"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.7140"
                        y3="-0.3963"
                        z3="1.3481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4527"
                        y3="-0.3545"
                        z3="0.6025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6984"
                        y3="0.0026"
                        z3="1.5605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9103"
                        y3="0.5730"
                        z3="0.8635"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2507"
                        y3="-1.7088"
                        z3="-0.0775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8275"
                        y3="-0.6710"
                        z3="0.4554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9066"
                        y3="-0.2835"
                        z3="0.4231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0042"
                        y3="1.9431"
                        z3="0.6785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1367"
                        y3="-0.7123"
                        z3="1.2272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0265"
                        y3="0.2441"
                        z3="-0.2196"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1241"
                        y3="2.4707"
                        z3="0.0358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1352"
                        y3="1.6212"
                        z3="-0.4132"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1070"
                        y3="-0.6642"
                        z3="-0.7011"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7946"
                        y3="0.0863"
                        z3="-0.2630"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.8813"
                        y3="-0.3985"
                        z3="-1.1837"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5197"
                        y3="0.4232"
                        z3="-0.1702"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9875"
                        y3="-0.8718"
                        z3="2.1597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3607"
                        y3="0.7485"
                        z3="2.2944"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8645"
                        y3="0.4958"
                        z3="1.8185"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9179"
                        y3="-1.8549"
                        z3="-0.9328"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3841"
                        y3="-2.5420"
                        z3="0.6222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7583"
                        y3="-1.7951"
                        z3="-0.4908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7449"
                        y3="-1.6437"
                        z3="-0.0394"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8898"
                        y3="0.0855"
                        z3="-0.3366"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8303"
                        y3="-1.3558"
                        z3="0.5824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.2212"
                        y3="2.6128"
                        z3="1.0222"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3204"
                        y3="0.2178"
                        z3="1.7793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1167"
                        y3="-1.5203"
                        z3="1.9676"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.2083"
                        y3="3.5429"
                        z3="-0.1155"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9994"
                        y3="2.0510"
                        z3="-0.9120"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.4528"
                        y3="-1.0385"
                        z3="-1.9588"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.6397"
                        y3="-0.9375"
                        z3="-0.6110"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.6035095999998</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/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/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-24314.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=000052712.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000052712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 19 19 19 16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="38">3 1 1 1 0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 19 19 19 15 20 20 8 12 25 9 11 22 10 23 24 13 14 26 27 28 15 29 30 16 31 17 32 33 34 18 19 18 35 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.772 1.3659 1.3659 1.365 1.4215 1.3717 1.2231 1.4658 1.4534 1.0197 1.5396 1.5288 1.0983 1.5099 1.0987 1.0996 1.3857 1.3857 1.0945 1.0962 1.0938 1.5203 1.0944 1.097 1.3948 1.0867 1.3948 1.0861 1.0971 1.0961 1.3949 1.4914 1.3948 1.0861 1.0864 1.5045 1.0927 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 8 8 12 7 7 7 9 9 11 8 8 8 10 10 23 9 9 13 8 8 8 26 26 27 7 7 7 15 15 29 10 10 16 10 10 17 5 5 5 12 12 33 13 13 18 14 14 18 16 16 17 2 2 2 3 3 4 5 5 6 1 1 1 20 20 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">20 12 25 25 9 11 22 11 22 22 10 23 24 23 24 24 13 14 14 26 27 28 27 28 28 15 29 30 29 30 30 16 31 31 17 32 32 12 33 34 33 34 34 18 19 19 18 35 35 17 36 36 3 4 16 4 16 16 6 21 21 20 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.921 110.6232 109.6766 109.6112 109.479 108.3415 108.9991 112.5472 108.6105 108.8069 113.6083 110.5783 110.062 109.9497 107.3583 104.8729 119.3595 119.3094 121.3311 112.6601 111.9214 111.0909 108.8534 104.8635 107.0668 110.6757 112.8213 110.8928 105.6858 109.6538 106.9045 119.3345 120.8515 119.8103 119.3344 121.2342 119.4312 108.7422 111.5998 107.1907 112.1249 110.3176 106.7425 119.9963 120.0045 119.9991 119.997 119.9896 120.0133 120.0066 121.082 118.9113 105.1015 105.5577 113.6303 105.5541 113.5962 112.6249 125.2085 108.7783 126.0132 110.1581 108.0282 108.1191 109.8507 109.8504 110.7987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">20 20 20 15 15 12 12 12 25 25 25 8 8 8 25 25 25 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 8 8 23 23 24 24 9 9 14 14 9 9 13 13 7 7 7 29 29 29 30 30 30 10 10 31 31 10 10 32 32 13 13 19 19 13 13 13 18 18 18 14 14 35 35 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">12 33 34 6 21 9 11 22 9 11 22 15 29 30 15 29 30 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 13 14 13 14 13 14 16 31 16 31 17 32 17 32 5 33 34 5 33 34 5 33 34 18 19 18 19 18 35 18 35 17 36 17 36 2 3 4 2 3 4 16 36 16 36 1 37 38 1 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">90.0026 -34.198 -150.7368 0.0012 179.9193 -177.3758 59.5481 -58.7037 -56.3495 -179.4257 62.3225 179.9047 -61.9104 57.9773 58.8397 177.0245 -63.0877 158.3083 -77.5092 37.8944 -81.1438 43.0388 158.4423 39.3954 163.578 -81.0185 -73.2742 49.7835 169.4063 165.526 -71.4163 48.2065 45.0999 168.1576 -72.2197 90.0062 -90.0629 -34.5159 145.415 -148.0659 31.8649 179.9403 0.6347 0.0109 -179.2948 -179.9403 0.2202 -0.0109 -179.8503 179.2685 -56.8428 61.9821 56.818 -179.2933 -60.4684 -58.0799 65.8088 -175.3663 -0.0063 179.928 179.3067 -0.759 0.0063 -179.9531 179.8487 -0.1107 0.002 179.9674 -179.9324 0.0331 -179.9271 -59.8322 60.1055 0.0073 120.1021 -119.9602 -0.002 -179.9681 179.9574 -0.0087 179.0121 60.1282 -61.9923 -1.0707 -119.9546 117.925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 68387 LenC2= 10488 LenP2D= 32857.</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= 252 RedAO= T EigKep= 7.95D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 61 out of a maximum of 201</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="108">0.00070 0.00088 0.00109 0.00182 0.00252 0.00342 0.00361 0.00508 0.01258 0.01573 0.01678 0.01765 0.02039 0.02149 0.02163 0.02191 0.02200 0.02215 0.02319 0.02402 0.04195 0.04291 0.04476 0.04876 0.05129 0.05236 0.05473 0.05554 0.05645 0.05725 0.05834 0.06194 0.06711 0.07664 0.08872 0.08948 0.10387 0.10983 0.11160 0.11983 0.12518 0.12897 0.14094 0.15072 0.15800 0.15864 0.15995 0.16023 0.16026 0.16099 0.16261 0.16384 0.18271 0.18985 0.19170 0.21410 0.21767 0.22162 0.22303 0.22626 0.23015 0.23660 0.24127 0.24316 0.24653 0.25089 0.25225 0.26456 0.27486 0.28070 0.29381 0.29960 0.30800 0.31200 0.31927 0.33389 0.33780 0.33783 0.33869 0.33948 0.34092 0.34189 0.34261 0.34301 0.34427 0.34484 0.34494 0.34849 0.35202 0.35249 0.35268 0.35472 0.36275 0.38330 0.39739 0.42002 0.42613 0.43280 0.44250 0.45928 0.46874 0.47127 0.47879 0.49241 0.49403 0.51375 0.51977 0.87177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.73940036D-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">0.00126489 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000175 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.56742 2.67697 2.69856 2.67693 2.82209 2.62786 2.36491 2.81311 2.79216 1.94822 2.94542 2.91455 2.11642 2.87055 2.08905 2.09801 2.67332 2.68385 2.08649 2.08830 2.08600 2.90674 2.08415 2.10779 2.67248 2.06963 2.66772 2.07298 2.08945 2.07753 2.67159 2.83652 2.66654 2.06895 2.06781 2.86694 2.07406 2.07265 2.03245 2.03982 1.92781 1.93014 1.86946 1.93868 1.94303 1.94443 1.87957 1.88835 1.98208 1.88302 1.88615 1.93613 1.90462 1.86781 2.11277 2.10499 2.06537 1.95269 1.91811 1.92868 1.88968 1.87206 1.90115 1.88946 1.90689 1.98393 1.89624 1.91042 1.87536 2.10366 2.08997 2.08949 2.11349 2.08305 2.08658 1.91887 1.89733 1.82993 1.94326 1.94088 1.92984 2.10839 2.08762 2.08654 2.09940 2.09533 2.08844 2.07606 2.09961 2.10742 1.84055 1.86170 1.97067 1.84098 1.96721 1.97192 2.17375 1.92305 2.18635 1.90493 1.84989 1.85151 1.95478 1.92884 1.96831 1.49249 -0.63880 -2.70293 0.08173 -3.06921 -2.98764 1.16855 -0.93711 -0.76107 -2.88806 1.28947 -2.95648 -0.89426 1.20009 1.10127 -3.11969 -1.02534 3.00400 -1.12561 0.88834 -1.15580 0.99778 3.01173 0.91233 3.06591 -1.20332 -1.13639 0.96341 3.06208 3.06411 -1.11927 0.97939 1.00124 3.10105 -1.08347 1.86100 -1.26994 -0.26326 2.88899 -2.31690 0.83535 -3.13216 0.02151 -0.00099 -3.13050 3.13250 -0.02241 0.00128 3.12955 -3.12998 -1.02620 1.13442 1.08421 -3.09519 -0.93458 -0.95883 1.14496 -2.97761 0.00199 3.10508 3.13150 -0.04859 -0.00255 3.13315 -3.13080 0.00491 -0.00319 -3.12993 -3.10631 0.05014 2.63169 -1.56798 0.51699 -0.54791 1.53560 -2.66262 0.00346 3.13012 -3.13227 -0.00561 1.48526 -0.55766 -2.76818 -1.66576 2.57450 0.36398</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00003 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00001 -0.00017 0.00004 0.00007 0.00005 -0.00005 -0.00001 -0.00010 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00007 0.00000 0.00002 -0.00007 0.00006 0.00014 0.00013 0.00011 -0.00004 0.00007 0.00007 -0.00011 -0.00010 -0.00006 0.00004 -0.00007 0.00009 -0.00005 0.00005 0.00008 -0.00009 0.00001 -0.00011 0.00004 0.00008 -0.00008 0.00007 0.00002 -0.00011 0.00007 0.00002 0.00009 -0.00006 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00005 -0.00016 0.00009 0.00006 0.00002 -0.00017 0.00014 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00009 0.00005 -0.00002 -0.00004 0.00000 -0.00007 -0.00006 0.00011 -0.00005 0.00005 0.00003 0.00000 0.00010 -0.00010 -0.00007 -0.00009 0.00012 0.00005 -0.00046 -0.00057 0.00045 0.00031 0.00042 0.00081 0.00068 0.00078 0.00137 0.00146 0.00150 0.00100 0.00109 0.00114 -0.00041 -0.00031 -0.00027 -0.00035 -0.00025 -0.00020 -0.00050 -0.00039 -0.00035 0.00012 -0.00003 0.00006 -0.00004 -0.00019 -0.00010 0.00011 -0.00004 0.00005 -0.00081 -0.00075 -0.00089 -0.00083 -0.00097 -0.00092 -0.00007 0.00016 -0.00013 0.00011 0.00008 0.00008 0.00014 0.00014 0.00013 0.00000 0.00001 0.00006 -0.00008 -0.00007 0.00006 -0.00008 -0.00007 0.00007 -0.00010 -0.00017 -0.00034 -0.00008 -0.00001 -0.00008 -0.00001 -0.00001 0.00002 0.00017 0.00020 0.00270 0.00281 0.00270 0.00253 0.00264 0.00253 0.00001 -0.00002 -0.00005 -0.00009 -0.00103 -0.00116 -0.00107 -0.00114 -0.00126 -0.00117</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00020 -0.00026 0.00006 0.00016 0.00010 0.00003 0.00000 -0.00014 -0.00006 0.00000 0.00007 -0.00003 0.00004 -0.00005 -0.00001 0.00001 -0.00009 0.00006 0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00000 0.00012 0.00002 -0.00008 0.00000 -0.00002 -0.00003 -0.00014 -0.00004 0.00006 0.00000 -0.00002 0.00008 0.00000 0.00003 -0.00008 0.00017 0.00023 0.00003 0.00008 0.00003 0.00015 0.00003 -0.00015 -0.00014 -0.00005 0.00002 -0.00008 0.00015 -0.00002 -0.00002 0.00011 -0.00014 0.00003 -0.00004 0.00011 0.00006 -0.00015 0.00007 -0.00006 -0.00011 0.00006 0.00000 0.00003 -0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00011 0.00007 0.00012 0.00000 -0.00031 0.00030 -0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00015 0.00003 0.00008 -0.00008 -0.00008 -0.00009 -0.00005 0.00007 -0.00003 0.00014 0.00014 -0.00003 0.00002 -0.00005 -0.00021 -0.00001 0.00017 0.00006 -0.00033 -0.00057 0.00031 0.00019 0.00025 0.00070 0.00059 0.00064 0.00082 0.00083 0.00092 0.00032 0.00033 0.00042 -0.00032 -0.00015 -0.00020 -0.00021 -0.00004 -0.00009 -0.00045 -0.00028 -0.00034 0.00016 0.00003 0.00006 0.00002 -0.00012 -0.00008 0.00027 0.00014 0.00017 -0.00046 -0.00060 -0.00056 -0.00070 -0.00062 -0.00076 -0.00038 -0.00002 -0.00024 0.00012 0.00041 0.00041 0.00027 0.00026 -0.00006 -0.00021 -0.00008 -0.00009 -0.00024 -0.00011 -0.00014 -0.00029 -0.00016 0.00005 -0.00009 -0.00031 -0.00045 -0.00012 -0.00003 -0.00011 -0.00002 0.00012 0.00017 0.00027 0.00032 0.00388 0.00408 0.00385 0.00374 0.00393 0.00371 -0.00008 -0.00014 -0.00017 -0.00022 0.00018 -0.00009 0.00021 -0.00005 -0.00032 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.56722 2.67670 2.69862 2.67709 2.82218 2.62789 2.36491 2.81297 2.79210 1.94822 2.94549 2.91453 2.11647 2.87050 2.08904 2.09802 2.67323 2.68391 2.08650 2.08830 2.08597 2.90681 2.08411 2.10779 2.67260 2.06965 2.66764 2.07298 2.08943 2.07751 2.67145 2.83648 2.66660 2.06895 2.06778 2.86702 2.07406 2.07268 2.03237 2.03999 1.92803 1.93017 1.86954 1.93872 1.94317 1.94447 1.87942 1.88821 1.98203 1.88303 1.88607 1.93629 1.90459 1.86779 2.11288 2.10485 2.06540 1.95265 1.91822 1.92874 1.88954 1.87214 1.90109 1.88936 1.90695 1.98393 1.89627 1.91041 1.87539 2.10363 2.08994 2.08956 2.11347 2.08304 2.08660 1.91886 1.89727 1.82992 1.94315 1.94095 1.92996 2.10839 2.08731 2.08684 2.09939 2.09538 2.08840 2.07609 2.09960 2.10740 1.84071 1.86173 1.97074 1.84090 1.96713 1.97183 2.17370 1.92312 2.18633 1.90507 1.85003 1.85148 1.95479 1.92879 1.96810 1.49248 -0.63863 -2.70287 0.08140 -3.06977 -2.98734 1.16874 -0.93686 -0.76037 -2.88748 1.29011 -2.95566 -0.89343 1.20101 1.10160 -3.11936 -1.02492 3.00368 -1.12576 0.88814 -1.15601 0.99774 3.01164 0.91188 3.06563 -1.20366 -1.13623 0.96344 3.06214 3.06413 -1.11939 0.97931 1.00151 3.10119 -1.08330 1.86054 -1.27054 -0.26382 2.88829 -2.31752 0.83459 -3.13254 0.02149 -0.00123 -3.13039 3.13291 -0.02201 0.00155 3.12982 -3.13004 -1.02641 1.13434 1.08412 -3.09544 -0.93469 -0.95896 1.14466 -2.97778 0.00203 3.10499 3.13120 -0.04903 -0.00267 3.13313 -3.13091 0.00488 -0.00308 -3.12976 -3.10604 0.05046 2.63557 -1.56390 0.52084 -0.54418 1.53954 -2.65890 0.00337 3.12999 -3.13244 -0.00583 1.48544 -0.55775 -2.76797 -1.66582 2.57418 0.36395</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">0.000059 0.000011 0.008626 0.001265</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">-1.217048e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 19 19 19 15 20 20 8 12 25 9 11 22 10 23 24 13 14 26 27 28 15 29 30 16 31 17 32 33 34 18 19 18 35 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8878 1.4166 1.428 1.4166 1.4934 1.3906 1.2515 1.4886 1.4775 1.031 1.5587 1.5423 1.12 1.519 1.1055 1.1102 1.4147 1.4202 1.1041 1.1051 1.1039 1.5382 1.1029 1.1154 1.4142 1.0952 1.4117 1.097 1.1057 1.0994 1.4137 1.501 1.4111 1.0948 1.0942 1.5171 1.0975 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 8 8 12 7 7 7 9 9 11 8 8 8 10 10 23 9 9 13 8 8 8 26 26 27 7 7 7 15 15 29 10 10 16 10 10 17 5 5 5 12 12 33 13 13 18 14 14 18 16 16 17 2 2 2 3 3 4 5 5 6 1 1 1 20 20 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">20 12 25 25 9 11 22 11 22 22 10 23 24 23 24 24 13 14 14 26 27 28 27 28 28 15 29 30 29 30 30 16 31 31 17 32 32 12 33 34 33 34 34 18 19 19 18 35 35 17 36 36 3 4 16 4 16 16 6 21 21 20 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.4509 116.8729 110.4553 110.5891 107.1121 111.0785 111.3272 111.4079 107.6916 108.1944 113.5647 107.889 108.0686 110.9322 109.1264 107.0175 121.053 120.6071 118.3372 111.8808 109.8995 110.5052 108.2709 107.2614 108.928 108.2581 109.2565 113.6707 108.6464 109.4591 107.45 120.5309 119.7466 119.719 121.0938 119.3499 119.552 109.9432 108.709 104.8472 111.3406 111.2042 110.5715 120.8016 119.6118 119.5501 120.2865 120.0538 119.6589 118.9497 120.2987 120.7461 105.456 106.6678 112.9109 105.4801 112.7128 112.9825 124.5464 110.1825 125.2687 109.1444 105.991 106.0835 112.0004 110.5142 112.7758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">20 20 20 15 15 12 12 12 25 25 25 8 8 8 25 25 25 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 8 8 23 23 24 24 9 9 14 14 9 9 13 13 7 7 7 29 29 29 30 30 30 10 10 31 31 10 10 32 32 13 13 19 19 13 13 13 18 18 18 14 14 35 35 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">12 33 34 6 21 9 11 22 9 11 22 15 29 30 15 29 30 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 13 14 13 14 13 14 16 31 16 31 17 32 17 32 5 33 34 5 33 34 5 33 34 18 19 18 19 18 35 18 35 17 36 17 36 2 3 4 2 3 4 16 36 16 36 1 37 38 1 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">85.5133 -36.6006 -154.8667 4.6828 -175.8526 -171.1794 66.9527 -53.6924 -43.606 -165.4739 73.881 -169.3936 -51.2371 68.7603 63.0982 -178.7453 -58.7478 172.1165 -64.4925 50.8983 -66.2224 57.1686 172.5594 52.2729 175.6639 -68.9453 -65.1106 55.1994 175.444 175.5605 -64.1295 56.1151 57.367 177.677 -62.0784 106.6273 -72.7621 -15.0836 165.5271 -132.7488 47.8619 -179.4595 1.2325 -0.0567 -179.3646 179.4788 -1.2843 0.0732 179.3101 -179.3347 -58.7968 64.9974 62.1206 -177.3416 -53.5473 -54.9367 65.6011 -170.6046 0.1139 177.9081 179.422 -2.7838 -0.1461 179.5165 -179.3815 0.2811 -0.1829 -179.3316 -177.9784 2.8728 150.7848 -89.8385 29.6212 -31.3932 87.9836 -152.5567 0.198 179.3428 -179.466 -0.3212 85.0991 -31.9516 -158.6053 -95.4411 147.5082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="7.6658"
                                 y3="0.9766"
                                 z3="-1.9797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.1396"
                                 y3="-0.0111"
                                 z3="-1.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.6798"
                                 y3="-1.5864"
                                 z3="-1.6137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.6759"
                                 y3="-1.3850"
                                 z3="0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.1928"
                                 y3="-0.9997"
                                 z3="0.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.4916"
                                 y3="1.2538"
                                 z3="-0.0602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.7140"
                                 y3="-0.3963"
                                 z3="1.3481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4527"
                                 y3="-0.3545"
                                 z3="0.6025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6984"
                                 y3="0.0026"
                                 z3="1.5605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9103"
                                 y3="0.5730"
                                 z3="0.8635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2507"
                                 y3="-1.7088"
                                 z3="-0.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8275"
                                 y3="-0.6710"
                                 z3="0.4554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9066"
                                 y3="-0.2835"
                                 z3="0.4231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0042"
                                 y3="1.9431"
                                 z3="0.6785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1367"
                                 y3="-0.7123"
                                 z3="1.2272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0265"
                                 y3="0.2441"
                                 z3="-0.2196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.1241"
                                 y3="2.4707"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1352"
                                 y3="1.6212"
                                 z3="-0.4132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.1070"
                                 y3="-0.6642"
                                 z3="-0.7011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7946"
                                 y3="0.0863"
                                 z3="-0.2630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.8813"
                                 y3="-0.3985"
                                 z3="-1.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.5197"
                                 y3="0.4232"
                                 z3="-0.1702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9875"
                                 y3="-0.8718"
                                 z3="2.1597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.3607"
                                 y3="0.7485"
                                 z3="2.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8645"
                                 y3="0.4958"
                                 z3="1.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.9179"
                                 y3="-1.8549"
                                 z3="-0.9328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3841"
                                 y3="-2.5420"
                                 z3="0.6222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7583"
                                 y3="-1.7951"
                                 z3="-0.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.7449"
                                 y3="-1.6437"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8898"
                                 y3="0.0855"
                                 z3="-0.3366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.8303"
                                 y3="-1.3558"
                                 z3="0.5824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.2212"
                                 y3="2.6128"
                                 z3="1.0222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3204"
                                 y3="0.2178"
                                 z3="1.7793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.1167"
                                 y3="-1.5203"
                                 z3="1.9676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.2083"
                                 y3="3.5429"
                                 z3="-0.1155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.9994"
                                 y3="2.0510"
                                 z3="-0.9120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.4528"
                                 y3="-1.0385"
                                 z3="-1.9588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.6397"
                                 y3="-0.9375"
                                 z3="-0.6110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.6035095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 13.856793 0.000000 12.614149 2.168808 0.000000 13.741010 2.174618 2.174577 0.000000 3.912872 11.491898 10.077303 10.875533 0.000000 2.913497 11.766533 10.674150 11.480962 2.304815 0.000000 6.955791 8.300752 7.146277 7.527835 3.677353 4.356191 0.000000 7.776143 6.873201 5.724655 6.221570 4.792137 5.330695 1.465791 0.000000 9.134634 6.152800 5.334043 5.316737 6.103232 6.519837 2.454365 1.539583 0.000000 9.997418 4.791668 4.297634 4.280327 7.295389 7.490316 3.782847 2.551891 1.509923 0.000000 8.112549 6.726189 5.165726 5.947996 5.008519 6.020326 2.428217 1.528834 2.552004 3.280551 0.000000 5.661576 9.163370 7.840834 8.534583 2.391860 3.326880 1.453360 2.400310 3.755922 4.915367 2.828588 0.000000 10.914987 3.679180 2.998390 2.982514 8.131656 8.551411 4.713628 3.364836 2.500336 1.385698 3.500089 5.747269 0.000000 10.075170 4.988158 4.987022 4.969337 7.783658 7.563586 4.443666 3.364684 2.499716 1.385719 4.358037 5.498056 2.416051 0.000000 5.058768 10.608513 9.304055 9.878416 1.421540 2.712693 2.446211 3.753682 4.899017 6.192777 4.218560 1.520324 7.102008 6.712889 0.000000 11.846704 2.392325 2.391871 2.377750 9.318466 9.572833 5.985076 4.593191 3.781974 2.399913 4.704089 6.947687 1.394848 2.789782 8.345404 0.000000 11.077749 4.131416 4.647700 4.631699 9.016392 8.701744 5.774862 4.593082 3.781567 2.399930 5.373112 6.742988 2.789789 1.394848 8.016866 2.416051 0.000000 11.921956 2.736696 3.467923 3.454313 9.716915 9.640273 6.433166 5.097437 4.280999 2.771077 5.517038 7.381588 2.415934 2.415903 8.749884 1.394884 1.394839 0.000000 12.941077 1.365927 1.365940 1.364953 10.355737 10.789801 7.127204 5.718877 4.999521 3.767961 5.494089 8.018343 2.500104 4.281200 9.442809 1.491419 3.781866 2.500067 0.000000 2.690926 11.980593 10.692772 11.578603 1.371701 1.223108 4.413597 5.429483 6.744717 7.802010 5.830233 3.145359 8.736038 8.071890 2.367930 9.822464 9.236766 10.048851 10.936181 0.000000 1.771992 13.027292 11.629920 12.684006 2.339634 2.433847 5.754216 6.672282 8.071144 9.078936 6.848753 4.381119 9.919577 9.375659 3.666570 10.969162 10.479863 11.226581 12.000951 1.504539 0.000000 7.392380 6.770387 5.758210 6.471823 4.909471 5.042002 2.098373 1.098349 2.157775 2.644972 2.150902 2.629561 3.548374 3.066017 4.040393 4.549995 4.184731 4.812728 5.755349 5.286462 6.494022 0.000000 9.768870 6.271862 5.327502 5.066587 6.449542 7.171113 2.860576 2.183265 1.098724 2.149219 2.690497 4.183203 2.654208 3.339355 5.210799 4.017689 4.499813 4.768949 5.019717 7.265281 8.562730 3.062207 0.000000 9.096409 6.854003 6.275319 6.061830 6.147798 6.328419 2.551555 2.177327 1.099553 2.116491 3.469588 3.944809 3.323913 2.596015 4.847624 4.473556 3.962780 4.726474 5.787582 6.698248 8.115378 2.637267 1.742525 0.000000 6.950725 8.609375 7.677462 7.916706 3.944528 4.154507 1.019691 2.048132 2.622645 3.894496 3.325572 2.036377 5.031684 4.284987 2.640461 6.238677 5.653705 6.499493 7.503052 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6572960 0.0666721 0.0660572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="252">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="252">0.74382 1.22405 0.97378 1.01205 1.08651 0.91507 1.79918 1.79020 1.79905 0.22765 0.22818 0.22767 0.87786 0.76623 0.87610 0.88002 0.66625 0.87487 1.13097 0.86127 1.02844 0.89928 1.23234 1.35672 1.34850 0.37959 0.45553 0.45806 1.13098 0.86127 1.02808 0.90498 1.39475 1.26916 1.27113 0.48235 0.39797 0.40831 1.13098 0.86127 1.02820 0.90464 1.35462 1.32388 1.25682 0.46174 0.43303 0.39233 1.13229 0.85938 0.94636 0.87577 1.13140 1.17907 1.15041 0.29834 0.32889 0.32051 1.13251 0.85916 0.97838 0.84204 1.17234 1.08659 1.13177 0.38467 0.22392 0.38486 1.15937 0.83090 0.83717 0.78501 0.90663 1.09342 1.05302 0.07801 0.26662 0.27059 1.17436 0.81410 0.73616 0.53465 0.81028 0.91193 0.87475 -0.01197 0.14424 0.04518 1.17422 0.81407 0.72147 0.71101 0.87587 0.93350 0.88802 0.11978 0.23141 0.14805 1.17435 0.81389 0.75924 0.34413 0.88915 0.92844 0.79353 -0.10004 -0.25280 0.10336 1.17420 0.81426 0.72589 0.68857 0.93193 0.87711 0.92422 0.24837 0.14533 0.23180 1.17423 0.81421 0.73327 0.61443 0.83152 0.96261 0.88072 0.00297 0.21759 0.13274 1.17431 0.81387 0.75123 0.55643 0.89012 0.95564 0.80310 0.09998 0.27584 0.19639 1.17435 0.81398 0.75462 0.54250 0.90335 0.93484 0.79886 0.19435 0.09302 0.21756 1.17430 0.81412 0.74496 0.62413 0.78473 0.99279 0.85079 0.04669 0.20822 0.11971 1.17424 0.81398 0.75566 0.37633 0.88440 0.92253 0.84836 -0.01278 -0.18346 0.16094 1.17437 0.81409 0.75647 0.50860 0.88700 0.95011 0.78936 0.00452 0.15122 0.17583 1.17434 0.81402 0.75159 0.57068 0.91703 0.91709 0.80208 0.16995 0.06423 0.21589 1.17470 0.81372 0.82002 0.28578 0.82930 0.79355 0.73405 0.10516 0.11561 0.08845 1.17455 0.81406 0.80956 0.16085 0.83046 0.83979 0.80517 0.06287 0.08154 0.08550 1.17422 0.81411 0.72567 0.82951 0.91141 0.85871 0.92181 0.18861 0.12120 0.20195 0.52394 0.25358 0.51462 0.25155 0.51680 0.28066 0.51375 0.24494 0.51713 0.25294 0.51053 0.25247 0.51635 0.23772 0.52021 0.24266 0.52081 0.25969 0.51720 0.20835 0.51970 0.22808 0.51395 0.26325 0.51620 0.23115 0.51933 0.23941 0.51557 0.21380 0.50676 0.20123 0.50657 0.19837</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6256 -0.0267 1.5466</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2440</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.5548 -127.6272 -131.9293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-26.3621 2.4122 3.0382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.5177 12.4099 8.1078 -26.3621 2.4122 3.0382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-145.0960 4.4143 36.8985 -101.3491 -70.5891 65.8859 -55.0075 -3.7145 12.2956 31.3210</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17715.0794 -1082.0932 -1001.1169 -1115.6861 615.8497 -176.5639 27.2365 355.4303 50.5662 -3000.5180 -2989.4466 -355.7891 78.1126 113.1187 -52.8782</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="Cl"
                                 id="a1"
                                 x3="6.872751"
                                 y3="0.085231"
                                 z3="-2.402546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.683444"
                                 y3="-0.022413"
                                 z3="0.058222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.464553"
                                 y3="-1.410975"
                                 z3="-1.249591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.468047"
                                 y3="-1.698014"
                                 z3="0.996148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.379878"
                                 y3="-1.218823"
                                 z3="0.317855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.907135"
                                 y3="0.980871"
                                 z3="0.915341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.75109"
                                 y3="-0.478975"
                                 z3="1.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491092"
                                 y3="-0.181541"
                                 z3="0.265595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.613035"
                                 y3="0.077825"
                                 z3="1.334718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.920075"
                                 y3="0.582439"
                                 z3="0.747812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106463"
                                 y3="-1.345882"
                                 z3="-0.669876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.988687"
                                 y3="-0.562351"
                                 z3="0.197585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.055958"
                                 y3="-0.256916"
                                 z3="0.667087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.026154"
                                 y3="1.909702"
                                 z3="0.253666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.104195"
                                 y3="-1.133338"
                                 z3="1.089556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.264004"
                                 y3="0.220819"
                                 z3="0.108157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.232549"
                                 y3="2.385861"
                                 z3="-0.303802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.361485"
                                 y3="1.54301"
                                 z3="-0.382736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.442192"
                                 y3="-0.70161"
                                 z3="-0.010423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.161157"
                                 y3="-0.068961"
                                 z3="0.283309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.363991"
                                 y3="-0.280265"
                                 z3="-0.616802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.590011"
                                 y3="0.746455"
                                 z3="-0.353563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.768934"
                                 y3="-0.861348"
                                 z3="1.896615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.22475"
                                 y3="0.827305"
                                 z3="2.055902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.872677"
                                 y3="0.176245"
                                 z3="1.787044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.845458"
                                 y3="-1.485588"
                                 z3="-1.478245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.042018"
                                 y3="-2.286269"
                                 z3="-0.093057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.869282"
                                 y3="-1.151552"
                                 z3="-1.148075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.827315"
                                 y3="-1.250384"
                                 z3="-0.649127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.315308"
                                 y3="0.416956"
                                 z3="-0.224771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.002981"
                                 y3="-1.281358"
                                 z3="1.050723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.158996"
                                 y3="2.578431"
                                 z3="0.31837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.270507"
                                 y3="-0.500278"
                                 z3="1.980693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.884825"
                                 y3="-2.168797"
                                 z3="1.386781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.297739"
                                 y3="3.414708"
                                 z3="-0.672449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.303458"
                                 y3="1.907582"
                                 z3="-0.803598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.708228"
                                 y3="-1.322364"
                                 z3="-0.60515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.15975"
                                 y3="0.432565"
                                 z3="-0.36859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.6035095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 13.778149 0.000000 12.481066 2.263664 0.000000 12.923868 2.272561 2.264011 0.000000 3.365978 12.125285 10.958809 10.879668 0.000000 3.569729 12.659539 11.820454 11.686647 2.339582 0.000000 6.174945 8.499269 7.615557 7.321340 3.765817 4.405803 0.000000 6.922118 7.179296 6.267137 6.192312 4.997891 5.577355 1.488636 0.000000 8.366851 6.203979 5.694946 5.180673 6.215329 6.595755 2.451707 1.558651 0.000000 9.353382 4.850884 4.530634 4.224955 7.531183 7.839134 3.829865 2.574864 1.519028 0.000000 7.129718 6.955900 5.601476 5.828790 5.366624 6.447828 2.499246 1.542315 2.561839 3.136100 0.000000 4.718685 9.688193 8.618106 8.569935 2.482582 3.378468 1.477549 2.527375 3.830836 5.070428 3.110245 0.000000 10.398027 3.685697 3.287375 2.828996 8.497679 9.051562 4.823706 3.570496 2.554536 1.414661 3.601975 6.070540 0.000000 9.464389 5.045951 5.010915 5.041183 8.039968 8.014837 4.531115 3.272608 2.553694 1.420233 3.999977 5.591317 2.434266 0.000000 4.620020 10.893621 9.854422 9.589338 1.493384 2.784029 2.444021 3.826140 4.876401 6.273158 4.372944 1.538180 7.225953 6.894925 0.000000 11.417062 2.432149 2.438760 2.433140 9.752999 10.231387 6.121046 4.774684 3.854149 2.456406 4.707533 7.295401 1.414216 2.807396 8.533677 0.000000 10.574248 4.223686 4.504699 4.833772 9.357035 9.327064 5.894485 4.558647 3.856634 2.465930 5.020848 6.902689 2.821007 1.411697 8.255545 2.433313 0.000000 11.507076 2.834870 3.270202 3.691888 10.149517 10.365595 6.585221 5.190560 4.375762 2.856802 5.328293 7.667747 2.458915 2.448110 8.999902 1.413742 1.411072 0.000000 12.569772 1.416590 1.428019 1.416572 10.839394 11.510647 7.267371 5.962425 5.073231 3.824788 5.624725 8.434594 2.520095 4.307901 9.619244 1.501021 3.808026 2.518900 0.000000 2.782797 12.846658 11.802878 11.764368 1.390602 1.251455 4.486765 5.671211 6.856872 8.120739 6.260863 3.211752 9.227016 8.423066 2.452351 10.430658 9.726899 10.666212 11.624295 0.000000 1.887800 14.066008 12.893815 13.010489 2.385620 2.461780 5.844619 6.930016 8.220074 9.423392 7.335535 4.459382 10.498774 9.681348 3.776991 11.661343 10.931279 11.868695 12.827453 1.517122 0.000000 6.641413 7.325564 6.489616 6.670624 5.220722 5.471460 2.164040 1.119964 2.178229 2.745990 2.170656 2.787541 3.916832 2.926805 4.238597 4.904175 4.159579 5.015243 6.213059 5.666408 6.856403 0.000000 8.818965 6.250195 5.678868 4.857213 6.358314 6.994752 2.701830 2.170260 1.105477 2.174717 2.754627 4.134709 2.666000 3.458122 4.946990 4.072491 4.632019 4.887004 5.049916 7.159385 8.532256 3.081406 0.000000 8.414449 6.813771 6.587239 5.915444 6.214443 6.238948 2.593134 2.176097 1.110221 2.155269 3.501758 3.963668 3.334678 2.768518 4.849507 4.525163 4.128457 4.855076 5.816268 6.687690 8.121518 2.544778 1.781307 0.000000 6.523932 8.731295 8.097862 7.617388 4.050331 4.205251 1.030954 2.086048 2.528449 3.953475 3.387158 2.077832 5.072808 4.533984 2.679770 6.362350 5.942843 6.740978 7.583457 4.551088 6.011772 2.559799 2.840196 2.212548 0.000000 6.296830 7.822147 6.314593 6.784400 4.884476 6.118272 2.824402 2.206149 3.533303 4.108557 1.104125 2.873013 4.618780 4.772176 4.163779 5.615612 5.744352 6.122483 6.504126 5.776380 6.684771 2.512405 3.792837 4.357180 3.805126 0.000000 7.590564 7.097871 5.694387 5.647409 5.459032 6.789011 2.717157 2.181784 2.838412 3.575802 1.105080 3.426255 3.780681 4.690813 4.385101 4.986763 5.709291 5.842785 5.709162 6.519354 7.609839 3.092827 2.578147 3.792563 3.598621 1.790349 0.000000 7.939924 6.044386 4.603708 5.103426 6.419149 7.397617 3.454672 2.188607 2.782319 2.775839 1.103865 4.128181 2.979386 3.560128 5.453696 3.871132 4.337179 4.476817 4.733731 7.255890 8.296275 2.522542 3.060135 3.820571 4.230403 1.777899 1.797530 0.000000 4.606939 9.615758 8.315133 8.468786 2.729767 4.112341 2.115268 2.727102 4.187577 5.277158 2.722607 1.102884 6.110017 5.861514 2.160357 7.281808 7.075556 7.717050 8.312271 3.657827 4.639354 3.013346 4.423252 4.577017 2.980191 2.161138 3.023269 3.731427 0.000000 4.184273 10.012402 9.026492 9.116527 2.689361 2.887113 2.179582 2.928286 4.240154 5.327527 3.688143 1.115396 6.468582 5.566723 2.180186 7.589155 6.837929 7.760548 8.831248 2.931402 4.126941 2.748163 4.776544 4.231060 2.487273 3.360213 4.247258 4.563277 1.788362 0.000000 10.550958 4.014450 3.371585 2.500626 8.415066 9.193812 4.821570 3.746274 2.764032 2.176736 3.554331 6.094662 1.095200 3.431087 7.108824 2.176038 3.916112 3.446359 2.722478 9.275789 10.547841 4.358169 2.425471 3.629794 5.141870 4.609542 3.404424 3.066633 6.073122 6.665729 0.000000 8.839026 6.111596 6.075499 6.108624 7.561482 7.269028 4.275691 3.216057 2.753918 2.178909 4.240077 5.204073 3.429178 1.096972 6.486381 3.904305 2.173432 3.437962 5.404862 7.784250 9.038141 2.620431 3.804614 2.637854 4.137456 4.874619 5.027626 4.018354 5.611288 4.998637 4.339884 0.000000 5.131012 11.131635 10.297354 9.861204 2.124156 2.450985 2.703487 4.162587 4.959886 6.404340 5.007976 2.196905 7.447273 6.959782 1.105690 8.767225 8.357306 9.179984 9.916733 2.577151 4.045371 4.533116 5.053059 4.687800 2.498954 4.966493 5.036896 6.052336 3.092154 2.572508 7.374182 6.459200 0.000000 5.326099 10.865558 9.743491 9.372857 2.068872 3.772585 2.749108 4.089458 5.027999 6.455575 4.379845 2.190415 7.235172 7.270335 1.099382 8.587698 8.617424 9.214680 9.544530 3.287651 4.436833 4.731098 4.860743 5.129616 3.115794 4.232363 4.119574 5.482865 2.471180 3.099607 6.952867 7.008410 1.812577 0.000000 10.840550 4.879619 5.321221 5.799516 9.886928 9.652686 6.591658 5.307369 4.729814 3.454974 5.852505 7.489533 3.915819 2.177076 8.864424 3.426943 1.094841 2.172267 4.688392 10.125223 11.283989 4.726083 5.592817 4.856111 6.577990 6.467479 6.632557 5.193684 7.699345 7.274567 5.010912 2.501060 8.924384 9.327657 0.000000 12.415219 2.524277 3.352265 4.033175 11.187749 11.379409 7.662689 6.251753 5.469961 3.950970 6.314282 8.709915 3.449525 3.443623 10.066537 2.181039 2.183395 1.094235 2.730614 11.684413 12.856354 6.023598 5.959869 5.927648 7.823419 7.055347 6.831352 5.398045 8.723881 8.765851 4.347417 4.345736 10.257236 10.287817 2.512278 0.000000 2.431045 14.465482 13.188833 13.278535 2.506765 3.295560 6.227091 7.358446 8.658351 9.907724 7.602076 4.847274 10.891348 10.292813 3.987080 12.092334 11.556052 12.407167 13.178489 2.180322 1.097544 7.417029 8.850629 8.639121 6.482443 6.920011 7.743521 8.596372 4.881641 4.740007 10.838524 9.731225 4.379535 4.393477 11.982307 13.408054 0.000000 2.431869 14.856298 13.776663 13.860690 3.305447 2.650169 6.616346 7.719303 8.943649 10.142568 8.252822 5.296254 11.284508 10.311245 4.585386 12.434701 11.558722 12.570387 13.653844 2.161221 1.096799 7.576259 9.301976 8.736923 6.651296 7.642612 8.565369 9.200024 5.598739 4.846601 11.382379 9.587267 4.638485 5.303149 11.843123 13.550753 1.827459 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7117577 0.0645863 0.0642161</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= 230 232 232 232 233 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 68387 LenC2= 10357 LenP2D= 32403.</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= 252 RedAO= T EigKep= 8.73D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 228 229 229 231 232 MxSgAt= 38 MxSgA2= 38.</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">-1506.73551591613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1506.73215701695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003358899180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1506.99950800829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267350991335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1506.94129064130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058217366986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.12829226324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187001621936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13688127765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008589014413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13781312989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000931852237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13806983166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256701777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13807454476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004713092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13787878360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000195761155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788058183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001798233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13787995638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000625456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788076544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000809066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788081989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788082089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788082097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.13788082098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1507.13788082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.502595755665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.998724525290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.264482972911e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   402653184 MDV=   402521419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521419 LenY=   402457474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.39572882e-01 -1.05024213e-02 6.08475634e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">17 9 9 9 8 8 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019938706 0.026832241 -0.019487781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029458605 0.025857955 -0.017576574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021222120 -0.030297795 -0.029187454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015924947 -0.024271638 0.038097380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020920406 -0.015986370 -0.009714445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011556981 0.031447365 0.009226777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176021 -0.009358698 0.006885949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004949734 -0.009314602 0.005777554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003694501 0.001754258 0.006320349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025813427 -0.017731397 0.015664541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010945376 -0.002940264 -0.008360107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012984918 -0.000988884 0.002688296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010648015 -0.010722268 -0.003990428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592672 0.017104201 -0.004604892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022870671 -0.000011672 0.026447253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006194800 0.000695258 -0.005537283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559203 0.010485083 -0.001244650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009926902 0.009339886 -0.006385753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015614214 0.020091534 0.006685666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010468259 -0.014659213 -0.009750748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062240 -0.016187543 0.006384093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003706995 0.009058215 -0.010927403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884812 -0.006323117 0.000368116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006343408 0.003964077 0.002465278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902113 0.008074333 0.007583033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004439539 -0.000629078 -0.003264969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002833451 -0.001836414 0.005798880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007671419 0.001162370 -0.002162319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005533993 -0.004585411 0.000231635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004268488 0.008222248 -0.011297461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389857 -0.005370370 0.002108540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005579656 0.002275256 0.003347058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251817 0.007619485 -0.000474944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280302 -0.005221037 0.000487859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472505 0.005839255 -0.001117188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005232761 -0.000362245 -0.002545407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277381 -0.006698076 -0.000871332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001410381 -0.006326928 0.001932880</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038097380</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012077067</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">-1507.16637881343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640627201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027458577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640592525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640647372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000548473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640649661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640652504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640652615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640652621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16640652620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1507.16640653</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">1.501000440039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.941330107139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.236955605804e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   402653184 MDV=   402521419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521419 LenY=   402457474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-100.707395 -24.304735 -24.304410 -24.297263 -18.826314 -18.783114 -13.997661 -10.152267 -10.052881 -9.980497 -9.967486 -9.951183 -9.947127 -9.940499 -9.936543 -9.935646 -9.933920 -9.931906 -9.930819 -9.917323 -9.890317 -9.185738 -7.012355 -6.997627 -6.997150 -1.186325 -1.113188 -1.104879 -1.028898 -0.952306 -0.842390 -0.812837 -0.790317 -0.747786 -0.724265 -0.709264 -0.683550 -0.651724 -0.643960 -0.634522 -0.591509 -0.573260 -0.560936 -0.534004 -0.518673 -0.513224 -0.512816 -0.498100 -0.476418 -0.463614 -0.459949 -0.446885 -0.440318 -0.433432 -0.420070 -0.415527 -0.409547 -0.403991 -0.400369 -0.388657 -0.387392 -0.379289 -0.376759 -0.364943 -0.361785 -0.358084 -0.354580 -0.353861 -0.349189 -0.342037 -0.340079 -0.333960 -0.327713 -0.321226 -0.317553 -0.313834 -0.302953 -0.278201 -0.276088 -0.266107 -0.255847 -0.246448 -0.244622 -0.187822 -0.098887 -0.080723 -0.061883 -0.007775 0.026552 0.032332 0.035109 0.042676 0.064382 0.075430 0.081752 0.089486 0.094735 0.102808 0.105892 0.109382 0.116787 0.118975 0.121177 0.128627 0.130918 0.136576 0.143848 0.148888 0.152228 0.163309 0.165940 0.171008 0.176298 0.189766 0.195054 0.195688 0.201157 0.209628 0.210096 0.216300 0.227565 0.234637 0.244748 0.249661 0.251716 0.258238 0.264347 0.276899 0.285323 0.287831 0.294974 0.297698 0.307973 0.313767 0.325241 0.329440 0.332061 0.341124 0.347874 0.352459 0.360200 0.369622 0.371121 0.376236 0.378045 0.390603 0.397406 0.398644 0.404627 0.411891 0.425122 0.443274 0.448865 0.457195 0.464948 0.473429 0.478337 0.500951 0.509092 0.512775 0.537650 0.549884 0.565060 0.602685 0.603575 0.607582 0.625563 0.637948 0.655238 0.664994 0.679687 0.696703 0.707473 0.722195 0.746706 0.754706 0.758608 0.761939 0.777474 0.780862 0.801610 0.821225 0.828496 0.858727 0.867808 0.872882 0.875064 0.895891 0.906352 0.918938 0.929165 0.948752 0.969880 0.980414 0.987206 0.989376 1.015444 1.017818 1.024367 1.031535 1.046398 1.063972 1.072751 1.082465 1.087090 1.093890 1.107511 1.121017 1.126074 1.137633 1.168168 1.178615 1.190784 1.215118 1.227311 1.253035 1.287281 1.312276 1.354094 1.371783 1.464848 1.532992 1.620324 1.698687 1.803681 1.846990 2.172648 5.884342 5.889587 5.902900 8.633970 22.253607 22.340396 22.401721 22.477636 22.522423 22.540743 22.553093 22.554370 22.603453 22.630174 22.643194 22.660481 22.692708 22.762657 31.506325 41.482118 41.500269 52.911823 52.930777 53.058595 217.504632</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">137.017174 37.166746 37.166759 37.167203 29.115868 29.117152 22.048859 15.964917 15.957644 15.956205 15.958258 15.953332 15.960743 15.955365 15.958026 15.954606 15.953473 15.955410 15.954658 15.955918 15.956290 21.398716 20.479153 20.498135 20.498828 3.298906 3.871913 3.882916 2.488265 2.817894 1.716318 1.539049 2.407999 1.608882 1.704871 1.747807 1.863148 1.918657 2.118436 1.611330 1.650649 1.883104 1.751397 1.405474 1.746759 2.624597 2.651204 1.463064 1.341405 1.354823 1.308578 1.425316 1.510924 1.400680 1.594509 1.203816 1.399808 1.544718 1.622027 2.976149 3.082678 1.646789 1.530098 2.341803 2.145412 2.627172 1.919626 1.807977 1.907200 3.459139 1.465075 1.663269 1.589388 1.672510 1.674239 1.347874 1.411513 2.334581 2.317176 2.382612 1.290663 2.435908 1.271427 1.651263 2.480656 1.673209 1.447824 2.362270 2.105549 3.120118 2.288922 3.884577 1.458962 1.387408 1.362389 1.371389 1.278391 1.504369 1.471697 1.712972 1.313222 1.336427 1.278000 1.359240 1.244097 1.357890 1.428028 1.342037 1.456939 1.664581 1.266571 1.532885 1.276934 1.394050 1.805810 1.626215 1.644913 1.456274 1.334124 1.477726 1.338701 1.383163 1.361161 1.639948 1.344352 1.425906 1.457622 1.303919 1.724852 1.438387 1.376890 1.442312 1.742427 1.617473 1.958687 2.215470 1.965514 1.932223 1.711431 1.652873 2.010673 1.728631 1.965602 1.895321 1.802966 2.189508 2.069499 2.044482 2.140243 2.023973 1.792778 2.077367 2.521608 2.270780 2.261942 2.191007 2.150577 1.970003 2.373740 2.512066 1.943313 2.373473 2.180711 2.441687 3.151044 3.143704 2.535878 2.191543 2.498162 2.685816 2.429261 2.785666 2.575727 2.638486 2.567258 2.838294 2.838617 2.627327 3.102315 2.859311 2.937417 2.709295 2.578922 2.701822 3.192895 2.945524 2.957017 2.961579 2.989565 2.928886 3.003493 3.233127 2.987076 2.896293 3.046357 2.958669 2.948332 2.925725 3.379986 3.016120 2.697805 2.992633 3.189189 2.758316 2.795886 3.255308 2.701479 2.833439 3.084696 2.793507 2.802062 3.244223 2.976802 2.726336 2.762770 2.764116 2.900379 2.841581 2.894096 2.798398 2.959990 3.761464 5.171452 4.941152 6.327635 6.354864 6.452118 16.518161 16.517735 16.568796 34.751824 57.404061 57.407065 57.397859 57.409399 57.412871 57.405225 57.402690 57.389974 57.383058 57.393051 57.382286 57.394618 57.397339 57.384133 80.071928 105.847884 105.845937 135.440897 135.438336 135.432579 561.699988</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.501000440039D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23713.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T09:50:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl F F F O O N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.031480 -0.150695 -0.148984 -0.147499 -0.222429 -0.196246 -0.280726 -0.033676 -0.617395 0.546744 -0.761672 -0.364297 -0.516904 -0.427445 -0.360456 0.259792 -0.211585 -0.396893 0.239675 0.335664 -0.747184 0.222476 0.233837 0.202543 0.241312 0.229923 0.236997 0.245924 0.237138 0.219504 0.274451 0.252217 0.222793 0.252655 0.241262 0.270626 0.292012 0.295061</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.78311 -13.99766 -10.15227 -10.05288 -9.98050 -9.96749 -9.95118 -9.94713 -9.94050 -9.93654 -9.93565 -9.93392 -9.93191 -9.93082 -9.91732 -9.89032 -9.18574 -7.01235 -6.99763 -6.99715 -1.18633 -1.11319 -1.10488 -1.02890 -0.95231 -0.84239 -0.81284 -0.79032 -0.74779 -0.72426 -0.70926 -0.68355 -0.65172 -0.64396 -0.63452 -0.59151 -0.57326 -0.56094 -0.53400 -0.51867 -0.51322 -0.51282 -0.49810 -0.47642 -0.46361 -0.45995 -0.44689 -0.44032 -0.43343 -0.42007 -0.41553 -0.40955 -0.40399 -0.40037 -0.38866 -0.38739 -0.37929 -0.37676 -0.36494 -0.36178 -0.35808 -0.35458 -0.35386 -0.34919 -0.34204 -0.34008 -0.33396 -0.32771 -0.32123 -0.31755 -0.31383 -0.30295 -0.27820 -0.27609 -0.26611 -0.25585 -0.24645 -0.24462 -0.18782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09889 -0.08072 -0.06188 -0.00778 0.02655 0.03233 0.03511 0.04268 0.06438 0.07543 0.08175 0.08949 0.09473 0.10281 0.10589 0.10938 0.11679 0.11898 0.12118 0.12863 0.13092 0.13658 0.14385 0.14889 0.15223 0.16331 0.16594 0.17101 0.17630 0.18977 0.19505 0.19569 0.20116 0.20963 0.21010 0.21630 0.22756 0.23464 0.24475 0.24966 0.25172 0.25824 0.26435 0.27690 0.28532 0.28783 0.29497 0.29770 0.30797 0.31377 0.32524 0.32944 0.33206 0.34112 0.34787 0.35246 0.36020 0.36962 0.37112 0.37624 0.37804 0.39060 0.39741 0.39864 0.40463 0.41189 0.42512 0.44327 0.44886 0.45719 0.46495 0.47343 0.47834 0.50095 0.50909 0.51278 0.53765 0.54988 0.56506 0.60268 0.60358 0.60758 0.62556 0.63795 0.65524 0.66499 0.67969 0.69670 0.70747 0.72219 0.74671 0.75471 0.75861 0.76194 0.77747 0.78086 0.80161 0.82123 0.82850 0.85873 0.86781 0.87288 0.87506 0.89589 0.90635 0.91894 0.92917 0.94875 0.96988 0.98041 0.98721 0.98938 1.01544 1.01782 1.02437 1.03154 1.04640 1.06397 1.07275 1.08247 1.08709 1.09389 1.10751 1.12102 1.12607 1.13763 1.16817 1.17861 1.19078 1.21512 1.22731 1.25304 1.28728 1.31228 1.35409 1.37178 1.46485 1.53299 1.62032 1.69869 1.80368 1.84699 2.17265 5.88434 5.88959 5.90290 8.63397 22.25361 22.34040 22.40172 22.47764 22.52242 22.54074 22.55309 22.55437 22.60345 22.63017 22.64319 22.66048 22.69271 22.76266 31.50633 41.48212 41.50027 52.91182 52.93078 53.05860 217.50463</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="252">-100.70739 -24.30473 -24.30441 -24.29726 -18.82631 -18.78311 -13.99766 -10.15227 -10.05288 -9.98050 -9.96749 -9.95118 -9.94713 -9.94050 -9.93654 -9.93565 -9.93392 -9.93191 -9.93082 -9.91732 -9.89032 -9.18574 -7.01235 -6.99763 -6.99715 -1.18633 -1.11319 -1.10488 -1.02890 -0.95231 -0.84239 -0.81284 -0.79032 -0.74779 -0.72426 -0.70926 -0.68355 -0.65172 -0.64396 -0.63452 -0.59151 -0.57326 -0.56094 -0.53400 -0.51867 -0.51322 -0.51282 -0.49810 -0.47642 -0.46361 -0.45995 -0.44689 -0.44032 -0.43343 -0.42007 -0.41553 -0.40955 -0.40399 -0.40037 -0.38866 -0.38739 -0.37929 -0.37676 -0.36494 -0.36178 -0.35808 -0.35458 -0.35386 -0.34919 -0.34204 -0.34008 -0.33396 -0.32771 -0.32123 -0.31755 -0.31383 -0.30295 -0.27820 -0.27609 -0.26611 -0.25585 -0.24645 -0.24462 -0.18782 -0.09889 -0.08072 -0.06188 -0.00778 0.02655 0.03233 0.03511 0.04268 0.06438 0.07543 0.08175 0.08949 0.09473 0.10281 0.10589 0.10938 0.11679 0.11898 0.12118 0.12863 0.13092 0.13658 0.14385 0.14889 0.15223 0.16331 0.16594 0.17101 0.17630 0.18977 0.19505 0.19569 0.20116 0.20963 0.21010 0.21630 0.22756 0.23464 0.24475 0.24966 0.25172 0.25824 0.26435 0.27690 0.28532 0.28783 0.29497 0.29770 0.30797 0.31377 0.32524 0.32944 0.33206 0.34112 0.34787 0.35246 0.36020 0.36962 0.37112 0.37624 0.37804 0.39060 0.39741 0.39864 0.40463 0.41189 0.42512 0.44327 0.44886 0.45719 0.46495 0.47343 0.47834 0.50095 0.50909 0.51278 0.53765 0.54988 0.56506 0.60268 0.60358 0.60758 0.62556 0.63795 0.65524 0.66499 0.67969 0.69670 0.70747 0.72219 0.74671 0.75471 0.75861 0.76194 0.77747 0.78086 0.80161 0.82123 0.82850 0.85873 0.86781 0.87288 0.87506 0.89589 0.90635 0.91894 0.92917 0.94875 0.96988 0.98041 0.98721 0.98938 1.01544 1.01782 1.02437 1.03154 1.04640 1.06397 1.07275 1.08247 1.08709 1.09389 1.10751 1.12102 1.12607 1.13763 1.16817 1.17861 1.19078 1.21512 1.22731 1.25304 1.28728 1.31228 1.35409 1.37178 1.46485 1.53299 1.62032 1.69869 1.80368 1.84699 2.17265 5.88434 5.88959 5.90290 8.63397 22.25361 22.34040 22.40172 22.47764 22.52242 22.54074 22.55309 22.55437 22.60345 22.63017 22.64319 22.66048 22.69271 22.76266 31.50633 41.48212 41.50027 52.91182 52.93078 53.05860 217.50463</array>
                        <matrix cols="252"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74385 1.22402 0.97419 1.01219 1.08752 0.92650 1.80172 1.80282 1.78237 0.22783 0.22764 0.22947 0.90550 0.92101 0.65802 0.95859 0.96173 0.58524 1.13103 0.86124 1.03038 0.91222 1.16168 1.34336 1.40490 0.35634 0.46355 0.50150 1.13104 0.86124 1.03118 0.91333 1.41407 1.32603 1.16416 0.50375 0.45473 0.36772 1.13102 0.86124 1.03012 0.91341 1.41242 1.24934 1.24844 0.50322 0.40524 0.41293 1.13242 0.85927 0.95405 0.89210 1.05305 1.14988 1.20879 0.25265 0.32087 0.41661 1.13255 0.85914 0.97881 0.85708 1.22384 1.08651 1.05949 0.41287 0.27980 0.33737 1.15936 0.83100 0.82994 0.78967 0.89702 1.17904 0.96578 0.08791 0.39515 0.18565 1.17443 0.81415 0.73432 0.55182 0.79440 0.90657 0.86216 0.00672 0.15482 0.03476 1.17426 0.81410 0.72060 0.71151 0.86542 0.93122 0.88193 0.11811 0.25513 0.14764 1.17441 0.81395 0.75721 0.39088 0.89833 0.89852 0.77894 -0.14667 -0.22352 0.12793 1.17424 0.81431 0.72567 0.68632 0.92219 0.88375 0.90734 0.22190 0.16194 0.19897 1.17430 0.81427 0.73311 0.62578 0.81246 0.94427 0.88592 0.02401 0.22408 0.12058 1.17437 0.81391 0.75008 0.59722 0.89614 0.93210 0.78841 0.10848 0.25318 0.22534 1.17440 0.81401 0.75405 0.56358 0.91902 0.90864 0.77971 0.17065 0.10321 0.19999 1.17446 0.81408 0.75064 0.63174 0.71540 0.98482 0.87296 0.04289 0.20304 0.12523 1.17429 0.81405 0.75524 0.39230 0.88138 0.90016 0.84991 -0.08578 -0.13224 0.15700 1.17441 0.81413 0.75567 0.52515 0.89802 0.92642 0.78350 -0.02642 0.15118 0.21219 1.17438 0.81404 0.75297 0.57441 0.93649 0.89202 0.78319 0.15474 0.05633 0.21481 1.17490 0.81368 0.81382 0.37726 0.82320 0.76797 0.68768 0.10498 0.10604 0.08563 1.17465 0.81408 0.81183 0.19435 0.83812 0.80298 0.79802 0.06177 0.05659 0.09362 1.17439 0.81409 0.73013 0.84976 0.90984 0.99361 0.71263 0.16716 0.26260 0.06531 0.51589 0.27646 0.51128 0.24737 0.51176 0.28616 0.50695 0.24349 0.51259 0.27012 0.50761 0.27012 0.50963 0.25388 0.51574 0.25655 0.51222 0.26178 0.51213 0.21686 0.51507 0.24266 0.50976 0.26650 0.51351 0.23649 0.51483 0.24786 0.51173 0.22291 0.50516 0.20750 0.50500 0.20788</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl F F F O O N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.030209 -0.166194 -0.167252 -0.167376 -0.239683 -0.227476 -0.320526 -0.034146 -0.619917 0.530013 -0.696640 -0.358772 -0.539235 -0.387267 -0.315258 0.293698 -0.214238 -0.353394 0.244853 0.354004 -0.679517 0.207657 0.241342 0.202077 0.249557 0.217294 0.222270 0.236481 0.227707 0.226003 0.271014 0.242266 0.223745 0.250003 0.237310 0.265355 0.287331 0.287120</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17073142e+00 5.03903947e-01 4.99771867e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9757 1.2808 1.2703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1754 -128.0630 -134.3210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.0084 7.5505 -3.3891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6556 9.4568 3.1988 -20.0084 7.5505 -3.3891</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">114.9660 44.5850 15.2908 -76.6289 4.9934 32.6185 -70.3450 9.0398 -5.2400 2.4958</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16605.2901 -974.9517 -957.4832 -534.4278 794.8649 103.0527 -5.7623 510.1052 20.6708 -3057.1599 -3230.1280 -342.1810 -111.1014 166.3524 47.6269</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">-1507.1664065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.494E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.065E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.4091516,7.0309187,2.378233,-14.8757271,5.6136458,-2.5197166</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H17Cl1F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1707314 0.5039039 0.4997719</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.87275061"
                        y3="0.08523051"
                        z3="-2.40254646">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010031 0.000009882 0.000031063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000052993 -0.000030301 -0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010809 -0.000004607 -0.000014431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001145 -0.000021858 0.000017768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008627 -0.000027900 -0.000014052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004054 0.000002601 0.000008283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037852 0.000018403 -0.000040361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000049675 -0.000033606 0.000012853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000034829 0.000006279 0.000009169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020048 -0.000047683 -0.000004070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005690 0.000037678 0.000001481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017006 -0.000007596 -0.000019734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000049904 -0.000010421 -0.000009892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009488 0.000020154 0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004781 -0.000018099 0.000038957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000058817 0.000060818 -0.000026383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033175 0.000006844 0.000025040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001935 -0.000055257 0.000018472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000042316 0.000044588 -0.000008869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002918 0.000026800 -0.000010149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021063 0.000010145 -0.000036059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015808 0.000011741 -0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008149 -0.000002628 0.000001532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005523 -0.000006055 0.000007342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010420 -0.000010348 0.000006388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000339 -0.000004343 -0.000000464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002412 -0.000008550 -0.000017959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008098 -0.000001412 0.000007432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012090 0.000015036 0.000011618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003978 0.000005692 0.000006665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003995 -0.000003332 0.000005502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000769 -0.000004653 0.000000945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007228 -0.000000600 -0.000012531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002543 0.000005659 -0.000013372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007707 -0.000002586 0.000007970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000114 0.000007100 0.000018239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010664 0.000008497 0.000004397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000010919 0.000003920 -0.000002223</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.68344448"
                        y3="-0.02241331"
                        z3="0.05822172"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.4645531"
                        y3="-1.41097472"
                        z3="-1.24959132"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.46804704"
                        y3="-1.69801441"
                        z3="0.99614763"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.37987759"
                        y3="-1.21882305"
                        z3="0.31785521"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.90713467"
                        y3="0.98087083"
                        z3="0.91534123"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.75108995"
                        y3="-0.47897527"
                        z3="1.00042517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49109166"
                        y3="-0.18154097"
                        z3="0.2655953"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61303536"
                        y3="0.07782542"
                        z3="1.33471845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.92007496"
                        y3="0.58243913"
                        z3="0.7478123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10646333"
                        y3="-1.34588223"
                        z3="-0.6698758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98868709"
                        y3="-0.56235095"
                        z3="0.19758459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05595822"
                        y3="-0.25691639"
                        z3="0.66708676"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02615374"
                        y3="1.90970236"
                        z3="0.25366585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10419538"
                        y3="-1.13333785"
                        z3="1.08955596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.26400359"
                        y3="0.22081928"
                        z3="0.10815749"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23254926"
                        y3="2.38586055"
                        z3="-0.30380227"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.36148518"
                        y3="1.54300976"
                        z3="-0.3827365"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.44219152"
                        y3="-0.70160954"
                        z3="-0.01042294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.16115717"
                        y3="-0.06896103"
                        z3="0.28330864"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.3639912"
                        y3="-0.28026538"
                        z3="-0.61680211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59001108"
                        y3="0.74645493"
                        z3="-0.35356325"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.76893373"
                        y3="-0.86134818"
                        z3="1.8966149"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.22475045"
                        y3="0.82730455"
                        z3="2.05590189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87267743"
                        y3="0.17624508"
                        z3="1.78704437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.84545787"
                        y3="-1.4855884"
                        z3="-1.4782451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04201812"
                        y3="-2.28626945"
                        z3="-0.09305743"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.86928163"
                        y3="-1.15155236"
                        z3="-1.14807534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.82731539"
                        y3="-1.25038431"
                        z3="-0.64912747"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.31530825"
                        y3="0.41695601"
                        z3="-0.22477143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.0029813"
                        y3="-1.28135757"
                        z3="1.0507235"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.15899589"
                        y3="2.57843107"
                        z3="0.31836987"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.27050698"
                        y3="-0.50027806"
                        z3="1.9806929"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.88482524"
                        y3="-2.16879664"
                        z3="1.38678057"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.29773895"
                        y3="3.41470786"
                        z3="-0.67244898"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.30345848"
                        y3="1.90758162"
                        z3="-0.8035983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.70822768"
                        y3="-1.32236378"
                        z3="-0.60514963"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.15975021"
                        y3="0.43256485"
                        z3="-0.36858996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.6035095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H17ClF3NO2)]</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="Cl"
                        id="a1"
                        x3="6.87275"
                        y3="0.08523"
                        z3="-2.40255"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-6.68344"
                        y3="-0.02241"
                        z3="0.05822"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.46455"
                        y3="-1.41098"
                        z3="-1.24959"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.46805"
                        y3="-1.69801"
                        z3="0.99615"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.37988"
                        y3="-1.21882"
                        z3="0.31786"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.90714"
                        y3="0.98087"
                        z3="0.91534"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.75109"
                        y3="-0.47898"
                        z3="1.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49109"
                        y3="-0.18154"
                        z3="0.2656"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61304"
                        y3="0.07783"
                        z3="1.33472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.92008"
                        y3="0.58244"
                        z3="0.74781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10646"
                        y3="-1.34588"
                        z3="-0.66988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98869"
                        y3="-0.56235"
                        z3="0.19759"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05596"
                        y3="-0.25692"
                        z3="0.66709"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02615"
                        y3="1.9097"
                        z3="0.25367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10419"
                        y3="-1.13334"
                        z3="1.08956"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2640"
                        y3="0.22082"
                        z3="0.10816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23255"
                        y3="2.38586"
                        z3="-0.3038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.36149"
                        y3="1.54301"
                        z3="-0.38274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.44219"
                        y3="-0.70161"
                        z3="-0.01042"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.16116"
                        y3="-0.06896"
                        z3="0.28331"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.36399"
                        y3="-0.28027"
                        z3="-0.6168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59001"
                        y3="0.74646"
                        z3="-0.35356"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.76893"
                        y3="-0.86135"
                        z3="1.89662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.22475"
                        y3="0.82731"
                        z3="2.0559"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87268"
                        y3="0.17625"
                        z3="1.78704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.84546"
                        y3="-1.48559"
                        z3="-1.47825"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04202"
                        y3="-2.28627"
                        z3="-0.09306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.86928"
                        y3="-1.15155"
                        z3="-1.14807"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.82732"
                        y3="-1.25038"
                        z3="-0.64913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.31531"
                        y3="0.41696"
                        z3="-0.22477"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.00298"
                        y3="-1.28136"
                        z3="1.05072"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1590"
                        y3="2.57843"
                        z3="0.31837"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.27051"
                        y3="-0.50028"
                        z3="1.98069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.88483"
                        y3="-2.1688"
                        z3="1.38678"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.29774"
                        y3="3.41471"
                        z3="-0.67245"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.30346"
                        y3="1.90758"
                        z3="-0.8036"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.70823"
                        y3="-1.32236"
                        z3="-0.60515"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.15975"
                        y3="0.43257"
                        z3="-0.36859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.6035095999998</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/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/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-25926.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=000052712-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 19 19 19 16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="38">3 1 1 1 0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000046 0.136349 0.027945</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">-3.502289e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1696.2077060422</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="Cl"
                                 id="a1"
                                 x3="6.872751"
                                 y3="0.085231"
                                 z3="-2.402546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-6.683444"
                                 y3="-0.022413"
                                 z3="0.058222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.464553"
                                 y3="-1.410975"
                                 z3="-1.249591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.468047"
                                 y3="-1.698014"
                                 z3="0.996148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.379878"
                                 y3="-1.218823"
                                 z3="0.317855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.907135"
                                 y3="0.980871"
                                 z3="0.915341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.75109"
                                 y3="-0.478975"
                                 z3="1.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491092"
                                 y3="-0.181541"
                                 z3="0.265595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.613035"
                                 y3="0.077825"
                                 z3="1.334718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.920075"
                                 y3="0.582439"
                                 z3="0.747812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106463"
                                 y3="-1.345882"
                                 z3="-0.669876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.988687"
                                 y3="-0.562351"
                                 z3="0.197585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.055958"
                                 y3="-0.256916"
                                 z3="0.667087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.026154"
                                 y3="1.909702"
                                 z3="0.253666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.104195"
                                 y3="-1.133338"
                                 z3="1.089556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.264004"
                                 y3="0.220819"
                                 z3="0.108157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.232549"
                                 y3="2.385861"
                                 z3="-0.303802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.361485"
                                 y3="1.54301"
                                 z3="-0.382736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.442192"
                                 y3="-0.70161"
                                 z3="-0.010423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.161157"
                                 y3="-0.068961"
                                 z3="0.283309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.363991"
                                 y3="-0.280265"
                                 z3="-0.616802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.590011"
                                 y3="0.746455"
                                 z3="-0.353563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.768934"
                                 y3="-0.861348"
                                 z3="1.896615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.22475"
                                 y3="0.827305"
                                 z3="2.055902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.872677"
                                 y3="0.176245"
                                 z3="1.787044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.845458"
                                 y3="-1.485588"
                                 z3="-1.478245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.042018"
                                 y3="-2.286269"
                                 z3="-0.093057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.869282"
                                 y3="-1.151552"
                                 z3="-1.148075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.827315"
                                 y3="-1.250384"
                                 z3="-0.649127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.315308"
                                 y3="0.416956"
                                 z3="-0.224771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.002981"
                                 y3="-1.281358"
                                 z3="1.050723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.158996"
                                 y3="2.578431"
                                 z3="0.31837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.270507"
                                 y3="-0.500278"
                                 z3="1.980693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.884825"
                                 y3="-2.168797"
                                 z3="1.386781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.297739"
                                 y3="3.414708"
                                 z3="-0.672449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.303458"
                                 y3="1.907582"
                                 z3="-0.803598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.708228"
                                 y3="-1.322364"
                                 z3="-0.60515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.15975"
                                 y3="0.432565"
                                 z3="-0.36859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.6035095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 13.778149 0.000000 12.481066 2.263664 0.000000 12.923869 2.272561 2.264011 0.000000 3.365978 12.125285 10.958809 10.879668 0.000000 3.569728 12.659538 11.820455 11.686647 2.339582 0.000000 6.174945 8.499268 7.615556 7.321340 3.765817 4.405803 0.000000 6.922118 7.179296 6.267137 6.192313 4.997891 5.577355 1.488636 0.000000 8.366851 6.203979 5.694946 5.180673 6.215329 6.595755 2.451707 1.558650 0.000000 9.353382 4.850883 4.530634 4.224955 7.531183 7.839135 3.829865 2.574864 1.519028 0.000000 7.129718 6.955899 5.601475 5.828790 5.366625 6.447828 2.499246 1.542315 2.561838 3.136099 0.000000 4.718686 9.688192 8.618106 8.569935 2.482582 3.378468 1.477549 2.527375 3.830835 5.070428 3.110245 0.000000 10.398027 3.685697 3.287375 2.828996 8.497680 9.051562 4.823706 3.570496 2.554536 1.414660 3.601975 6.070540 0.000000 9.464389 5.045951 5.010915 5.041183 8.039969 8.014837 4.531115 3.272609 2.553694 1.420232 3.999977 5.591317 2.434265 0.000000 4.620020 10.893620 9.854422 9.589338 1.493384 2.784030 2.444021 3.826139 4.876400 6.273158 4.372944 1.538180 7.225952 6.894924 0.000000 11.417063 2.432148 2.438760 2.433139 9.753000 10.231388 6.121046 4.774685 3.854150 2.456406 4.707533 7.295401 1.414217 2.807396 8.533677 0.000000 10.574248 4.223686 4.504700 4.833772 9.357035 9.327064 5.894485 4.558648 3.856635 2.465930 5.020848 6.902689 2.821007 1.411696 8.255545 2.433314 0.000000 11.507077 2.834870 3.270202 3.691888 10.149517 10.365595 6.585221 5.190560 4.375762 2.856802 5.328293 7.667747 2.458915 2.448110 8.999901 1.413742 1.411072 0.000000 12.569773 1.416590 1.428018 1.416571 10.839395 11.510647 7.267371 5.962425 5.073232 3.824789 5.624726 8.434594 2.520096 4.307901 9.619244 1.501021 3.808027 2.518901 0.000000 2.782797 12.846657 11.802877 11.764367 1.390602 1.251455 4.486765 5.671210 6.856871 8.120739 6.260863 3.211752 9.227016 8.423066 2.452351 10.430658 9.726899 10.666211 11.624295 0.000000 1.887799 14.066008 12.893815 13.010489 2.385619 2.461779 5.844619 6.930015 8.220073 9.423392 7.335535 4.459382 10.498774 9.681348 3.776991 11.661343 10.931279 11.868694 12.827453 1.517122 0.000000 6.641413 7.325563 6.489616 6.670623 5.220723 5.471460 2.164039 1.119963 2.178228 2.745990 2.170656 2.787541 3.916832 2.926805 4.238597 4.904176 4.159578 5.015243 6.213060 5.666408 6.856402 0.000000 8.818965 6.250194 5.678868 4.857213 6.358314 6.994753 2.701830 2.170260 1.105477 2.174717 2.754627 4.134709 2.666000 3.458121 4.946990 4.072491 4.632019 4.887003 5.049916 7.159385 8.532256 3.081406 0.000000 8.414449 6.813771 6.587239 5.915444 6.214443 6.238948 2.593134 2.176097 1.110222 2.155269 3.501758 3.963668 3.334679 2.768518 4.849506 4.525164 4.128457 4.855076 5.816269 6.687689 8.121518 2.544778 1.781308 0.000000 6.523932 8.731294 8.097862 7.617387 4.050332 4.205252 1.030954 2.086048 2.528448 3.953475 3.387158 2.077831 5.072807 4.533983 2.679770 6.362350 5.942842 6.740977 7.583457 4.551088 6.011772 2.559799 2.840196 2.212547 0.000000 6.296830 7.822147 6.314593 6.784401 4.884476 6.118272 2.824402 2.206149 3.533302 4.108557 1.104125 2.873013 4.618780 4.772176 4.163778 5.615612 5.744352 6.122483 6.504127 5.776380 6.684771 2.512405 3.792838 4.357180 3.805125 0.000000 7.590564 7.097871 5.694386 5.647409 5.459033 6.789011 2.717157 2.181783 2.838411 3.575801 1.105080 3.426255 3.780681 4.690813 4.385100 4.986763 5.709291 5.842784 5.709162 6.519353 7.609839 3.092826 2.578146 3.792563 3.598620 1.790350 0.000000 7.939925 6.044385 4.603707 5.103426 6.419149 7.397617 3.454672 2.188607 2.782318 2.775838 1.103864 4.128182 2.979386 3.560127 5.453696 3.871131 4.337179 4.476817 4.733731 7.255890 8.296275 2.522542 3.060135 3.820571 4.230403 1.777899 1.797530 0.000000 4.606940 9.615757 8.315132 8.468786 2.729767 4.112341 2.115267 2.727101 4.187575 5.277157 2.722606 1.102883 6.110016 5.861513 2.160357 7.281808 7.075555 7.717050 8.312271 3.657827 4.639354 3.013346 4.423252 4.577016 2.980190 2.161137 3.023268 3.731427 0.000000 4.184274 10.012401 9.026491 9.116527 2.689361 2.887113 2.179582 2.928285 4.240153 5.327526 3.688144 1.115396 6.468581 5.566723 2.180186 7.589155 6.837928 7.760548 8.831248 2.931402 4.126941 2.748163 4.776544 4.231060 2.487273 3.360213 4.247258 4.563277 1.788362 0.000000 10.550958 4.014450 3.371584 2.500626 8.415066 9.193812 4.821570 3.746274 2.764032 2.176736 3.554331 6.094662 1.095201 3.431087 7.108823 2.176039 3.916112 3.446359 2.722478 9.275789 10.547840 4.358169 2.425471 3.629795 5.141869 4.609541 3.404423 3.066632 6.073121 6.665728 0.000000 8.839027 6.111595 6.075499 6.108624 7.561482 7.269029 4.275691 3.216057 2.753918 2.178909 4.240077 5.204073 3.429178 1.096972 6.486381 3.904305 2.173431 3.437962 5.404863 7.784250 9.038141 2.620430 3.804614 2.637854 4.137456 4.874619 5.027625 4.018354 5.611288 4.998637 4.339884 0.000000 5.131011 11.131635 10.297354 9.861203 2.124157 2.450985 2.703487 4.162587 4.959886 6.404340 5.007976 2.196905 7.447273 6.959782 1.105690 8.767226 8.357306 9.179984 9.916733 2.577150 4.045371 4.533116 5.053059 4.687800 2.498954 4.966493 5.036896 6.052337 3.092154 2.572507 7.374182 6.459200 0.000000 5.326100 10.865558 9.743491 9.372857 2.068873 3.772586 2.749108 4.089458 5.027998 6.455575 4.379845 2.190415 7.235172 7.270335 1.099382 8.587698 8.617424 9.214680 9.544531 3.287651 4.436834 4.731098 4.860743 5.129616 3.115794 4.232363 4.119573 5.482866 2.471180 3.099608 6.952867 7.008410 1.812578 0.000000 10.840550 4.879619 5.321221 5.799515 9.886928 9.652686 6.591658 5.307370 4.729814 3.454974 5.852505 7.489533 3.915819 2.177076 8.864424 3.426943 1.094841 2.172267 4.688393 10.125223 11.283989 4.726083 5.592817 4.856111 6.577990 6.467479 6.632557 5.193684 7.699345 7.274567 5.010912 2.501060 8.924384 9.327657 0.000000 12.415219 2.524277 3.352265 4.033175 11.187749 11.379409 7.662689 6.251753 5.469961 3.950969 6.314282 8.709914 3.449525 3.443622 10.066537 2.181039 2.183394 1.094235 2.730615 11.684412 12.856354 6.023597 5.959868 5.927648 7.823418 7.055347 6.831352 5.398044 8.723880 8.765850 4.347418 4.345735 10.257235 10.287817 2.512277 0.000000 2.431045 14.465482 13.188833 13.278535 2.506765 3.295561 6.227092 7.358446 8.658351 9.907724 7.602077 4.847275 10.891348 10.292813 3.987081 12.092335 11.556052 12.407168 13.178489 2.180323 1.097545 7.417029 8.850629 8.639121 6.482444 6.920011 7.743522 8.596373 4.881642 4.740007 10.838524 9.731226 4.379536 4.393478 11.982307 13.408054 0.000000 2.431868 14.856298 13.776663 13.860690 3.305447 2.650168 6.616346 7.719303 8.943649 10.142568 8.252822 5.296254 11.284508 10.311245 4.585386 12.434701 11.558721 12.570386 13.653844 2.161221 1.096799 7.576259 9.301976 8.736923 6.651296 7.642612 8.565369 9.200024 5.598739 4.846601 11.382379 9.587267 4.638484 5.303150 11.843123 13.550752 1.827460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H17ClF3NO2</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="Cl"
                                 id="a1"
                                 x3="-6.648007"
                                 y3="1.048778"
                                 z3="1.747556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.020545"
                                 y3="0.161717"
                                 z3="0.257183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.721498"
                                 y3="-0.604484"
                                 z3="1.945255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.844677"
                                 y3="-1.766728"
                                 z3="0.006244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.019951"
                                 y3="-1.213695"
                                 z3="-0.139362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.496588"
                                 y3="0.554747"
                                 z3="-1.595067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.353718"
                                 y3="-0.756451"
                                 z3="-0.868091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.133175"
                                 y3="-0.171369"
                                 z3="-0.248421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.029397"
                                 y3="-0.345825"
                                 z3="-1.271838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.306582"
                                 y3="0.370523"
                                 z3="-0.86799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.190874"
                                 y3="-0.857943"
                                 z3="1.094093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.633708"
                                 y3="-0.529325"
                                 z3="-0.165817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.429738"
                                 y3="-0.349665"
                                 z3="-0.397764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.396151"
                                 y3="1.785988"
                                 z3="-0.942127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.703607"
                                 y3="-1.425865"
                                 z3="-0.811983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.609384"
                                 y3="0.329414"
                                 z3="-0.013975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.574216"
                                 y3="2.463014"
                                 z3="-0.559132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.690506"
                                 y3="1.738805"
                                 z3="-0.089511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.77207"
                                 y3="-0.451113"
                                 z3="0.526398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.792844"
                                 y3="-0.157706"
                                 z3="-0.609784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.044417"
                                 y3="-0.008331"
                                 z3="0.234557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.258238"
                                 y3="0.925368"
                                 z3="-0.059097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.208156"
                                 y3="-1.429045"
                                 z3="-1.401292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.686783"
                                 y3="0.04641"
                                 z3="-2.252327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.427227"
                                 y3="-0.472906"
                                 z3="-1.856557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.592011"
                                 y3="-0.672968"
                                 z3="1.850378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.279117"
                                 y3="-1.94958"
                                 z3="0.946636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.140714"
                                 y3="-0.474224"
                                 z3="1.505285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.523997"
                                 y3="-0.818292"
                                 z3="0.892868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.975037"
                                 y3="0.532305"
                                 z3="-0.189115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.389581"
                                 y3="-1.442659"
                                 z3="-0.341053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.539097"
                                 y3="2.360168"
                                 z3="-1.315119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.816272"
                                 y3="-1.205127"
                                 z3="-1.889541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.476607"
                                 y3="-2.490392"
                                 z3="-0.657405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.627417"
                                 y3="3.554219"
                                 z3="-0.630672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.611084"
                                 y3="2.255049"
                                 z3="0.199242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.395735"
                                 y3="-0.972773"
                                 z3="0.623185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.819865"
                                 y3="0.533807"
                                 z3="-0.320181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 17 Cl 1 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.6035095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,14,18,12,15,9,13,21,8,10,16,20,19,1,2,3,4,7,6,5/E:(16,17,18)/CRV:2.3,3.3,4.3,8.3,11.3,12.3,13.3,20.1/rA:38ClFFFOO1NCCC3CCC3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s1s20;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7117578 0.0645863 0.0642161</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= 13530 NPrTT= 68387 LenC2= 10357 LenP2D= 32403.</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= 252 RedAO= T EigKep= 8.73D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 233 234 235 235 235 MxSgAt= 38 MxSgA2= 38.</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">-1506.76476847238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1506.69340359138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071364880992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1506.98031502434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286911432956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.00789464317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027579618832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16007846155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152183818376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16465102793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004572566387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16595925096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001308223027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16630544469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346193731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16631564073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010196037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637784274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062202014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637917642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001333672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637820303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000973385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637962066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001417628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637972159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637972449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637972473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.16637972472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1507.16637972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.501000426219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.941330330907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.236955818921e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212578 IEndB=      212578 NGot=   402653184 MDV=   402521003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521003 LenY=   402457058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652548 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.73D+02 8.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.16D+01 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.57D-01 7.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.74D-04 2.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.71D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.55D-12 1.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.35D-15 5.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 117 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 175.06 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">228.632 2.816 161.186 13.616 0.123 135.357</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">322.483 0.576 320.719 38.005 -10.359 246.179</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">PT3323.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T10:04:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-100.70738 -24.30473 -24.30440 -24.29726 -18.82632 -18.78312 -13.99766 -10.15226 -10.05288 -9.98050 -9.96749 -9.95118 -9.94713 -9.94051 -9.93655 -9.93565 -9.93392 -9.93190 -9.93082 -9.91733 -9.89031 -9.18572 -7.01234 -6.99761 -6.99714 -1.18632 -1.11319 -1.10487 -1.02890 -0.95231 -0.84239 -0.81284 -0.79031 -0.74779 -0.72427 -0.70926 -0.68355 -0.65172 -0.64396 -0.63452 -0.59151 -0.57326 -0.56094 -0.53400 -0.51867 -0.51322 -0.51281 -0.49810 -0.47642 -0.46361 -0.45995 -0.44689 -0.44032 -0.43343 -0.42007 -0.41553 -0.40955 -0.40399 -0.40037 -0.38865 -0.38738 -0.37929 -0.37676 -0.36494 -0.36178 -0.35808 -0.35458 -0.35386 -0.34919 -0.34203 -0.34008 -0.33396 -0.32771 -0.32123 -0.31755 -0.31383 -0.30295 -0.27819 -0.27608 -0.26610 -0.25584 -0.24645 -0.24462 -0.18783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09888 -0.08072 -0.06188 -0.00777 0.02655 0.03234 0.03511 0.04268 0.06438 0.07543 0.08176 0.08949 0.09473 0.10281 0.10589 0.10939 0.11679 0.11898 0.12118 0.12862 0.13092 0.13658 0.14384 0.14888 0.15223 0.16331 0.16594 0.17101 0.17630 0.18976 0.19506 0.19569 0.20116 0.20963 0.21010 0.21630 0.22755 0.23463 0.24475 0.24968 0.25172 0.25826 0.26436 0.27691 0.28532 0.28783 0.29498 0.29772 0.30798 0.31376 0.32525 0.32945 0.33207 0.34113 0.34789 0.35245 0.36021 0.36964 0.37111 0.37624 0.37806 0.39059 0.39740 0.39864 0.40463 0.41188 0.42515 0.44327 0.44887 0.45720 0.46495 0.47343 0.47833 0.50094 0.50908 0.51277 0.53762 0.54987 0.56504 0.60266 0.60357 0.60758 0.62555 0.63797 0.65523 0.66501 0.67970 0.69672 0.70746 0.72216 0.74671 0.75470 0.75860 0.76192 0.77747 0.78086 0.80160 0.82123 0.82850 0.85872 0.86781 0.87287 0.87507 0.89589 0.90636 0.91894 0.92917 0.94876 0.96988 0.98041 0.98720 0.98938 1.01544 1.01782 1.02437 1.03152 1.04639 1.06397 1.07274 1.08246 1.08708 1.09391 1.10750 1.12102 1.12610 1.13764 1.16816 1.17863 1.19078 1.21511 1.22732 1.25304 1.28729 1.31229 1.35410 1.37179 1.46484 1.53299 1.62034 1.69869 1.80366 1.84701 2.17265 5.88434 5.88957 5.90293 8.63398 22.25361 22.34040 22.40173 22.47763 22.52242 22.54075 22.55309 22.55436 22.60345 22.63017 22.64319 22.66047 22.69271 22.76266 31.50632 41.48212 41.50027 52.91182 52.93078 53.05860 217.50465</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl F F F O O N 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.030201 -0.166225 -0.167297 -0.167382 -0.239703 -0.227500 -0.320536 -0.034150 -0.619894 0.529898 -0.696687 -0.358794 -0.539246 -0.387151 -0.315290 0.293615 -0.214273 -0.353264 0.244955 0.354161 -0.679649 0.207677 0.241370 0.202088 0.249560 0.217291 0.222286 0.236498 0.227711 0.225992 0.271010 0.242262 0.223756 0.250005 0.237318 0.265309 0.287351 0.287128</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl F F F O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.030201 -0.166225 -0.167297 -0.167382 -0.239703 -0.227500 -0.070976 0.173527 -0.176437 0.529898 -0.020612 0.094909 -0.268236 -0.144889 0.158470 0.293615 0.023045 -0.087954 0.244955 0.354161 -0.105169</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.13777654e+00 2.44612270e-01 -7.21110357e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28631567e+02 2.81593277e+00 1.61186239e+02 1.36156828e+01 1.22860222e-01 1.35357255e+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">-4.7598 -0.0006 0.0005 0.0015 2.6205 4.4058 8.7690 10.3741 15.9153</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">8.7151 10.1343 15.9054 21.6214 33.5676 39.9518 46.9321 62.0260 86.6259 101.3838 124.4993 133.0835 152.5586 196.8377 215.2709 229.3860 259.7897 279.3235 297.6486 305.1201 327.0120 334.4373 372.7014 390.9104 419.2369 430.8120 447.6120 472.0666 498.4556 521.1043 565.5768 586.9966 608.5741 631.7045 656.3578 686.9158 700.8546 711.7539 741.7691 777.7007 804.8624 824.8297 839.5925 855.2915 894.4911 921.2315 923.8234 931.5572 941.1967 968.0016 983.1932 989.6113 990.7942 1013.9124 1036.4473 1057.8751 1061.5646 1078.3901 1096.0132 1103.7125 1112.4684 1153.8221 1159.7959 1187.2246 1200.4388 1211.3164 1217.9111 1230.2621 1264.8635 1276.0052 1282.8522 1296.2658 1309.4028 1317.5467 1337.8728 1343.3889 1383.1063 1389.1329 1391.4511 1431.7252 1440.2456 1453.1229 1464.4926 1471.0328 1476.6941 1481.9432 1484.3484 1496.0248 1599.1498 1619.8244 1639.6559 2853.8482 2908.0420 2966.3530 2989.6661 3024.0443 3048.4981 3064.0482 3086.2613 3088.2327 3093.3459 3125.7803 3130.3789 3150.2356 3151.9465 3172.5485 3183.3594 3413.2263</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">14.2988 9.5866 6.3092 5.6554 6.2113 5.0665 4.7353 3.6615 3.8826 2.9875 5.3208 4.1557 3.7626 7.8252 5.5774 1.6963 2.3208 2.6552 5.4283 5.1369 3.7965 6.6353 2.8824 4.1976 2.9702 3.9855 3.9150 3.2774 3.7637 8.3924 6.8870 5.5134 11.6507 5.1416 5.4125 1.5795 3.1923 2.5937 7.1012 2.3108 1.6871 1.5037 2.2971 3.4630 1.4858 1.9266 1.7155 1.4122 2.0551 4.6663 8.2923 6.1659 1.3905 6.0666 2.3593 3.2373 2.4290 2.0857 1.8523 1.4956 1.6693 2.7380 2.0979 1.1013 1.8452 1.3178 1.4123 1.9782 1.2700 1.2744 1.1359 3.2493 1.2997 1.3150 1.3382 1.4505 1.3364 6.4060 1.2999 1.1083 2.9883 1.1030 1.1110 1.1919 1.2192 2.0704 1.0621 1.0679 6.1451 6.3059 9.6738 1.0816 1.0709 1.0644 1.0360 1.0635 1.0969 1.0878 1.0987 1.0559 1.0996 1.0888 1.1041 1.0920 1.0916 1.0984 1.1126 1.0737</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0006 0.0006 0.0009 0.0016 0.0041 0.0048 0.0061 0.0083 0.0172 0.0181 0.0486 0.0434 0.0516 0.1786 0.1523 0.0526 0.0923 0.1221 0.2833 0.2818 0.2392 0.4373 0.2359 0.3779 0.3076 0.4358 0.4622 0.4303 0.5510 1.3427 1.2980 1.1193 2.5423 1.2089 1.3738 0.4391 0.9239 0.7742 2.3021 0.8235 0.6439 0.6028 0.9540 1.4925 0.7004 0.9633 0.8626 0.7221 1.0726 2.5762 4.7228 3.5578 0.8043 3.6745 1.4932 2.1345 1.6127 1.4290 1.3110 1.0734 1.2172 2.1476 1.6626 0.9146 1.5667 1.1393 1.2343 1.7641 1.1971 1.2225 1.1014 3.2169 1.3129 1.3449 1.4113 1.5423 1.5063 7.2832 1.4828 1.3385 3.6522 1.3723 1.4039 1.5196 1.5664 2.6790 1.3788 1.4082 9.2589 9.7483 15.3234 5.1903 5.3357 5.5180 5.4556 5.7302 6.0061 6.0169 6.1659 5.9333 6.1993 6.2677 6.3744 6.3851 6.3897 6.5135 6.6432 7.3699</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.4081 0.8597 1.0416 0.4073 0.5601 1.7877 1.2025 0.8907 0.0159 2.4171 0.7837 0.8784 1.3454 1.2697 1.7155 0.1334 4.9289 13.1914 6.7788 0.3140 2.9367 2.1311 2.9308 0.9700 3.1712 1.4690 10.4214 13.0639 13.3126 2.5890 26.3112 7.7627 17.5358 5.6442 23.6061 53.4125 20.7736 17.0342 1.2800 11.2456 53.5255 1.7574 3.8009 34.9662 9.2774 13.9110 13.5617 24.7110 1.1811 104.5038 191.9971 4.9665 3.9210 152.4642 96.7452 23.8591 10.6534 6.7729 51.6409 78.9832 1.2913 65.4701 27.9258 0.3219 80.1822 72.8526 1.0881 146.7040 23.3134 35.4171 32.0291 183.5989 3.7136 11.0142 20.9479 38.7236 9.6351 1.6722 14.8358 19.1315 26.8164 9.7546 19.1057 13.2030 18.0401 1.1821 5.7507 13.6362 6.8243 3.3921 171.7252 77.2380 69.3605 34.4952 14.9428 24.1619 14.7458 14.6298 40.8729 9.0013 27.9447 9.7524 12.3902 6.0447 5.3632 7.3417 1.7140 1.5649</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">17 9 9 9 8 8 7 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 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17ClF3NO2/c1-10(19-5-6-21-13(20)9-15)7-11-3-2-4-12(8-11)14(16,17)18/h2-4,8,10,19H,5-7,9H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
