<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188088</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="2.97317"
                        y3="0.01022"
                        z3="3.45524"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.29944"
                        y3="3.05012"
                        z3="0.58281"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.00116"
                        y3="2.2702"
                        z3="-1.35774"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.94702"
                        y3="3.9957"
                        z3="-0.73625"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.8323"
                        y3="0.46582"
                        z3="-1.48823"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.11011"
                        y3="-2.3037"
                        z3="-1.72141"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.06687"
                        y3="-0.43505"
                        z3="1.36484"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.97146"
                        y3="-1.42275"
                        z3="-0.96597"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.11129"
                        y3="0.82282"
                        z3="-0.35518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.16116"
                        y3="1.13758"
                        z3="0.82589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.82434"
                        y3="2.1645"
                        z3="1.75165"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.66728"
                        y3="1.28106"
                        z3="-0.6047"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.01365"
                        y3="-1.4809"
                        z3="-2.50535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.06919"
                        y3="-0.88824"
                        z3="-1.55246"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.33261"
                        y3="2.0182"
                        z3="3.18916"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.65758"
                        y3="-2.46616"
                        z3="-3.46064"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.08807"
                        y3="-1.69807"
                        z3="-1.01359"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.20538"
                        y3="-2.64632"
                        z3="-0.4496"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.91895"
                        y3="-0.31924"
                        z3="-0.84099"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.0309"
                        y3="-0.81003"
                        z3="0.46363"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.12457"
                        y3="-2.19456"
                        z3="0.2968"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.83164"
                        y3="0.13593"
                        z3="-0.08877"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.08181"
                        y3="0.34972"
                        z3="0.92327"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.20919"
                        y3="1.92196"
                        z3="0.17304"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.09432"
                        y3="0.63794"
                        z3="1.88147"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.1654"
                        y3="1.43259"
                        z3="1.49281"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.16533"
                        y3="1.59462"
                        z3="-0.71715"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.33291"
                        y3="2.78044"
                        z3="-0.30834"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.35934"
                        y3="0.10772"
                        z3="1.19135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0587"
                        y3="1.25001"
                        z3="0.84989"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9259"
                        y3="2.04362"
                        z3="1.72151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.61839"
                        y3="3.19136"
                        z3="1.38997"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.71901"
                        y3="0.9674"
                        z3="-0.72135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.50767"
                        y3="2.28761"
                        z3="-1.03062"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.44385"
                        y3="-0.67724"
                        z3="-3.02603"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.55522"
                        y3="1.02327"
                        z3="3.59356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.81001"
                        y3="2.75266"
                        z3="3.84803"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.2489"
                        y3="2.16511"
                        z3="3.26499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.24021"
                        y3="-3.22985"
                        z3="-2.91811"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.33338"
                        y3="-1.96818"
                        z3="-4.1666"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.89378"
                        y3="-3.00665"
                        z3="-4.03893"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.38585"
                        y3="-3.70879"
                        z3="-0.60994"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.61976"
                        y3="0.40128"
                        z3="-1.26762"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.58473"
                        y3="-2.88594"
                        z3="0.75162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.65761"
                        y3="1.20197"
                        z3="0.05559"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.95591"
                        y3="1.66509"
                        z3="2.21432"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.15467"
                        y3="1.95363"
                        z3="-1.75829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.6558095999997</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/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11531.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=000188088.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000188088</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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="47">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">25 28 28 28 12 14 13 17 20 23 14 23 27 11 12 29 30 15 31 32 33 34 14 16 35 36 37 38 39 40 41 18 19 21 42 22 43 21 22 44 45 25 26 27 28 26 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.6987 1.342 1.3447 1.3449 1.4637 1.3761 1.4519 1.3829 1.4234 1.3568 1.2016 1.3635 1.3556 1.5334 1.5242 1.1106 1.1084 1.5263 1.1086 1.108 1.1037 1.1045 1.5406 1.5159 1.1143 1.0968 1.0961 1.0962 1.1032 1.0968 1.1 1.4129 1.3998 1.389 1.0895 1.3983 1.0919 1.4032 1.3943 1.0899 1.0898 1.4235 1.4083 1.4104 1.4938 1.3891 1.0952 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">12 13 20 23 11 11 11 12 12 29 10 10 10 15 15 31 5 5 5 10 10 33 6 6 6 14 14 16 5 5 8 11 11 11 36 36 37 13 13 13 39 39 40 6 6 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 7 7 9 26 26 27 1 1 23 24 24 25 9 9 24 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">5 6 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 17 23 27 12 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 14 16 35 16 35 35 8 13 13 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 21 42 42 22 43 43 21 22 22 20 44 44 20 45 45 9 25 25 27 28 28 23 26 26 25 46 46 24 47 47 3 4 24 4 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">118.5556 119.2164 119.3896 117.6924 111.0991 110.1919 110.4357 109.6865 109.9398 105.3317 111.4119 109.8957 110.0712 109.5895 109.6566 106.074 108.947 108.7548 101.0905 112.8838 113.5599 110.8497 108.085 103.6667 110.0481 110.4125 111.2186 113.0485 122.97 106.8252 130.1851 111.6423 111.1974 111.7641 107.3252 107.2596 107.4088 111.3684 111.8532 110.8365 107.7836 106.5667 108.2125 111.845 125.7164 122.4359 118.8372 119.4861 121.6766 118.7439 121.6177 119.6339 114.5735 121.4914 123.6278 118.1002 121.6213 120.2766 118.2511 120.9218 120.8253 121.4676 115.4736 123.0587 119.1983 121.6751 119.1266 119.8731 121.7079 118.4189 119.0099 121.4102 119.5799 122.6204 115.498 121.8816 103.6831 103.67 116.3127 103.7187 114.0331 113.9523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">14 14 14 12 12 17 17 17 13 13 23 23 20 20 27 27 23 23 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 16 16 35 35 6 6 6 14 14 14 35 35 35 6 6 19 19 6 6 18 18 17 17 42 42 17 17 43 43 7 7 22 22 7 7 21 21 7 7 9 9 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">5 5 5 5 5 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">12 12 12 14 14 13 13 13 17 17 20 20 23 23 23 23 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">10 33 34 8 13 14 16 35 18 19 21 22 9 25 7 25 24 47 15 31 32 15 31 32 15 31 32 5 33 34 5 33 34 5 33 34 36 37 38 36 37 38 36 37 38 5 8 5 8 5 8 39 40 41 39 40 41 39 40 41 21 42 21 42 22 43 22 43 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 1 26 1 26 25 46 25 46 9 47 9 47 2 3 4 2 3 4 24 46 24 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">79.8178 -43.6013 -160.3184 3.7072 -177.7598 -80.97 161.8364 40.6622 -172.4095 8.1904 121.2272 -64.9191 2.0683 -178.0408 -179.6573 0.4602 -0.296 179.7587 179.4454 57.783 -58.6868 57.6675 -63.9949 179.5353 -58.2881 -179.9504 63.5798 169.3622 -69.7155 57.5497 -68.5657 52.3567 179.6219 46.8084 167.7307 -65.004 -60.0702 -179.9057 60.07 61.7698 -58.0658 -178.09 177.8222 57.9867 -62.0376 111.6332 -69.9777 -135.6153 42.7737 -9.2732 169.1158 62.6825 -176.6354 -55.7755 -52.8719 67.8102 -171.3299 -178.183 -57.5009 63.359 -179.8457 0.2315 -0.4229 179.6544 179.7121 0.4834 0.3719 -178.8568 0.5286 -179.9579 -179.5503 -0.0369 -0.4342 179.0723 178.8101 -1.6834 173.066 -6.4543 -0.6389 179.8408 -172.6949 7.7981 0.5895 -178.9175 -0.1231 179.7646 179.7659 -0.3464 0.094 -179.9393 -179.9624 0.0044 0.0256 179.9676 -179.9195 0.0224 0.4408 121.0683 -120.1008 -179.6155 -58.988 59.8429 179.9421 -0.0253 0.0566 -179.9108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 22155 NPrTT= 113219 LenC2= 16557 LenP2D= 49798.</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= 326 RedAO= T EigKep= 5.36D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 37 out of a maximum of 246</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="135">0.00051 0.00194 0.00255 0.00289 0.00366 0.00419 0.00497 0.00719 0.00888 0.01130 0.01571 0.01900 0.01995 0.02017 0.02028 0.02047 0.02074 0.02085 0.02093 0.02113 0.02151 0.02174 0.02194 0.02226 0.02368 0.02623 0.03012 0.03559 0.03687 0.03739 0.03943 0.04359 0.04854 0.04861 0.05077 0.05410 0.05504 0.05525 0.05563 0.05794 0.05903 0.06036 0.07975 0.08211 0.08289 0.10575 0.10920 0.11870 0.12085 0.12182 0.13831 0.15712 0.15777 0.15879 0.15957 0.15981 0.15983 0.15999 0.16007 0.16018 0.16037 0.16099 0.16333 0.17721 0.19598 0.20589 0.21200 0.21928 0.22138 0.22538 0.22980 0.23482 0.23873 0.24186 0.24303 0.24565 0.24744 0.24875 0.25007 0.25030 0.25677 0.25870 0.26844 0.27401 0.28323 0.29107 0.29508 0.29905 0.30043 0.30792 0.31973 0.32547 0.32565 0.32748 0.32788 0.32850 0.33191 0.33280 0.33388 0.33538 0.33707 0.34010 0.34055 0.34086 0.34112 0.34233 0.34328 0.34625 0.34735 0.34834 0.34866 0.36206 0.37381 0.38014 0.39945 0.40392 0.41346 0.43063 0.43317 0.43629 0.45056 0.45749 0.45937 0.46030 0.47311 0.49248 0.50370 0.51104 0.51945 0.52759 0.54430 0.56037 0.58013 0.62977 1.00486</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.62538735D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00067354 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000004 0.003454 0.000674</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.062771e-08</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">25 28 28 28 12 14 13 17 20 23 14 23 27 11 12 29 30 15 31 32 33 34 14 16 35 36 37 38 39 40 41 18 19 21 42 22 43 21 22 44 45 25 26 27 28 26 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.804 1.4189 1.4134 1.4263 1.5006 1.3964 1.4742 1.4074 1.4315 1.3683 1.2475 1.3563 1.3608 1.5479 1.5337 1.1062 1.1077 1.5438 1.1087 1.1091 1.1052 1.1024 1.5418 1.5326 1.1064 1.1057 1.105 1.1061 1.1025 1.1041 1.1025 1.418 1.4151 1.4027 1.0934 1.4151 1.0938 1.4151 1.4102 1.0935 1.0893 1.432 1.4216 1.4092 1.4957 1.396 1.0934 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">12 13 20 23 11 11 11 12 12 29 10 10 10 15 15 31 5 5 5 10 10 33 6 6 6 14 14 16 5 5 8 11 11 11 36 36 37 13 13 13 39 39 40 6 6 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 7 7 9 26 26 27 1 1 23 24 24 25 9 9 24 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">5 6 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 17 23 27 12 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 14 16 35 16 35 35 8 13 13 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 21 42 42 22 43 43 21 22 22 20 44 44 20 45 45 9 25 25 27 28 28 23 26 26 25 46 46 24 47 47 3 4 24 4 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">116.52 118.6681 128.1682 119.2233 111.5101 109.5858 109.5857 109.2662 109.3602 107.4422 112.1726 109.3798 109.6121 109.4206 109.5369 106.5592 110.8297 108.4199 103.6589 111.194 112.0565 110.382 110.814 105.6186 110.0661 110.1884 108.8863 111.2509 124.4333 109.7008 125.8149 110.9314 111.2466 111.1145 107.8608 107.7086 107.8214 109.8742 110.4922 109.5804 109.0207 109.0363 108.8081 114.793 125.1085 120.0952 119.8977 118.8935 121.2086 120.2426 121.4514 118.3044 112.1936 126.6767 121.1273 119.6896 121.2218 119.0885 118.9474 120.8193 120.2332 122.6723 115.872 121.4552 118.648 120.0694 121.2547 120.6812 119.9399 119.3786 118.7214 120.9626 120.3122 122.5729 116.2797 121.1449 107.0252 105.3942 112.4169 105.9073 112.6611 112.8831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 14 14 12 12 17 17 17 13 13 23 23 20 20 27 27 23 23 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 16 16 35 35 6 6 6 14 14 14 35 35 35 6 6 19 19 6 6 18 18 17 17 42 42 17 17 43 43 7 7 22 22 7 7 21 21 7 7 9 9 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">5 5 5 5 5 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">12 12 12 14 14 13 13 13 17 17 20 20 23 23 23 23 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">10 33 34 8 13 14 16 35 18 19 21 22 9 25 7 25 24 47 15 31 32 15 31 32 15 31 32 5 33 34 5 33 34 5 33 34 36 37 38 36 37 38 36 37 38 5 8 5 8 5 8 39 40 41 39 40 41 39 40 41 21 42 21 42 22 43 22 43 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 1 26 1 26 25 46 25 46 9 47 9 47 2 3 4 2 3 4 24 46 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">86.2321 -36.0714 -153.3748 0.769 178.2988 -70.6584 170.0254 49.8409 -179.4629 -0.1234 178.5041 -2.0626 -0.5167 179.7441 -179.9537 -0.2288 0.0564 179.4798 -179.6851 58.7158 -57.7761 59.206 -62.3931 -178.885 -58.458 179.9429 63.451 177.1881 -62.1398 61.9262 -61.5168 59.1553 -176.7788 55.8299 176.502 -59.432 -59.5845 -179.6534 60.2045 61.9912 -58.0776 -178.2198 178.4635 58.3947 -61.7474 132.0392 -50.4733 -111.4311 66.0564 10.8412 -171.6713 60.6243 -179.0404 -59.1569 -59.105 61.2303 -178.8862 -179.9714 -59.6361 60.2474 179.3223 -0.8538 -0.0532 179.7707 -179.173 1.296 0.1339 -179.397 -0.076 179.8375 -179.8958 0.0178 -0.0834 179.8034 179.4622 -0.6511 179.5965 -0.3189 0.1275 -179.7879 -179.4342 0.6784 -0.0473 -179.9347 0.28 -179.9496 -179.4626 0.3078 0.042 179.3367 178.1466 -2.5587 0.0375 -179.3585 -178.0437 2.5603 38.7139 159.7416 -80.3509 -143.2319 -22.2041 97.7033 179.5661 0.2667 -0.2061</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.973166"
                                 y3="0.010221"
                                 z3="3.455244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.29944"
                                 y3="3.05012"
                                 z3="0.582808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.001158"
                                 y3="2.270201"
                                 z3="-1.357736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.94702"
                                 y3="3.995701"
                                 z3="-0.736252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.8323"
                                 y3="0.465816"
                                 z3="-1.48823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.110114"
                                 y3="-2.303703"
                                 z3="-1.721408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.066866"
                                 y3="-0.435045"
                                 z3="1.364842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.971463"
                                 y3="-1.422752"
                                 z3="-0.965974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.111291"
                                 y3="0.822822"
                                 z3="-0.355178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.16116"
                                 y3="1.137584"
                                 z3="0.825889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.824342"
                                 y3="2.164502"
                                 z3="1.751647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.667279"
                                 y3="1.281057"
                                 z3="-0.604695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.013652"
                                 y3="-1.480895"
                                 z3="-2.50535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.069189"
                                 y3="-0.888236"
                                 z3="-1.552456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.332609"
                                 y3="2.018203"
                                 z3="3.189164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.657581"
                                 y3="-2.466163"
                                 z3="-3.46064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.08807"
                                 y3="-1.698066"
                                 z3="-1.013588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.205376"
                                 y3="-2.646322"
                                 z3="-0.449597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.918953"
                                 y3="-0.319236"
                                 z3="-0.840989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.030902"
                                 y3="-0.810027"
                                 z3="0.463633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.124568"
                                 y3="-2.194565"
                                 z3="0.296802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.831643"
                                 y3="0.135928"
                                 z3="-0.088766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.081805"
                                 y3="0.349716"
                                 z3="0.923265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.209189"
                                 y3="1.921959"
                                 z3="0.173037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.094318"
                                 y3="0.63794"
                                 z3="1.881465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.165395"
                                 y3="1.432589"
                                 z3="1.492811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.165329"
                                 y3="1.594621"
                                 z3="-0.717152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.332905"
                                 y3="2.780437"
                                 z3="-0.308344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.359341"
                                 y3="0.107722"
                                 z3="1.191345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.058705"
                                 y3="1.250006"
                                 z3="0.849891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.925899"
                                 y3="2.043622"
                                 z3="1.721511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.618394"
                                 y3="3.191357"
                                 z3="1.389967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.719008"
                                 y3="0.967404"
                                 z3="-0.721345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.50767"
                                 y3="2.287606"
                                 z3="-1.030616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.443852"
                                 y3="-0.67724"
                                 z3="-3.026033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.555221"
                                 y3="1.023268"
                                 z3="3.593561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.810011"
                                 y3="2.752657"
                                 z3="3.848032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.248899"
                                 y3="2.165113"
                                 z3="3.264994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.24021"
                                 y3="-3.229846"
                                 z3="-2.91811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.333379"
                                 y3="-1.968178"
                                 z3="-4.166598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.893776"
                                 y3="-3.006646"
                                 z3="-4.03893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.385854"
                                 y3="-3.708787"
                                 z3="-0.609941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.619755"
                                 y3="0.401284"
                                 z3="-1.267616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.584727"
                                 y3="-2.885937"
                                 z3="0.751621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.65761"
                                 y3="1.201966"
                                 z3="0.055586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.955906"
                                 y3="1.665091"
                                 z3="2.214319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.154665"
                                 y3="1.95363"
                                 z3="-1.758288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.6558095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.343779 0.000000 6.118907 2.112571 0.000000 6.111366 2.112601 2.115372 0.000000 9.250449 11.613934 10.983471 10.424042 0.000000 8.316145 11.068538 10.201379 10.274747 3.269638 0.000000 2.863917 6.335439 6.251242 6.253135 6.614509 5.519419 0.000000 10.080028 13.152200 12.535351 12.191213 2.266524 3.087729 7.479729 0.000000 3.990296 4.835418 4.269788 4.272439 7.044481 6.237372 2.373083 8.411099 0.000000 8.622744 11.621628 11.430152 10.620001 2.431988 4.747417 6.446079 3.228418 7.374452 0.000000 9.216253 12.212149 12.227914 11.205587 3.790315 6.276464 7.375365 4.502832 8.319440 1.533427 0.000000 9.630961 12.154921 11.734475 10.956730 1.463708 4.542757 7.223074 2.744747 7.796050 1.524241 2.521407 0.000000 9.304178 11.680183 10.755657 10.649716 2.344014 1.451881 6.471773 2.491201 6.888053 4.389802 5.889783 3.738362 0.000000 9.516499 12.219481 11.513741 11.173338 1.376117 2.422822 6.809345 1.201569 7.478000 3.125529 4.561421 2.441679 1.540588 0.000000 8.549192 11.965054 12.214421 11.179900 4.953608 6.908840 7.092239 5.432631 8.330843 2.527836 1.526322 3.879272 6.812549 5.567741 0.000000 10.591989 12.916469 11.851754 11.892281 3.537998 2.333661 7.757578 3.006385 8.141188 5.622714 7.069111 4.818461 1.515908 2.510068 8.048919 0.000000 6.964540 9.769548 9.016717 9.054744 3.526821 1.382888 4.147984 3.893431 4.941964 4.568202 6.043648 4.674730 2.445482 3.135805 6.480803 3.630485 0.000000 6.305967 9.478269 8.771035 9.058180 4.890679 2.315797 3.653083 4.947661 4.800433 5.620768 7.023130 5.946170 3.670253 4.385911 7.213351 4.584382 1.412949 0.000000 6.519125 8.995651 8.348675 8.109947 3.085906 2.476310 3.714057 4.201929 4.217010 3.925903 5.304977 4.082489 2.916730 3.279319 5.775708 4.355680 1.399844 2.465301 0.000000 4.275449 7.362711 6.960542 6.978751 5.393355 4.107488 1.423380 6.200612 2.768513 5.557151 6.692584 6.163053 5.061950 5.484675 6.647906 6.334396 2.731453 2.394651 2.396841 0.000000 4.942954 8.297976 7.758618 8.068928 5.694445 3.605353 2.378263 6.031292 3.811662 6.062212 7.321575 6.604112 4.846272 5.438339 7.296360 5.894094 2.412255 1.389007 2.833945 1.403192 0.000000 5.201190 7.732779 7.269978 6.979257 4.251186 3.716013 2.458317 5.442125 3.033753 4.537028 5.694671 4.996086 4.310357 4.598706 5.877625 5.725226 2.407787 2.830334 1.398305 1.394259 2.465728 0.000000 2.705679 5.019615 4.924688 4.925105 7.323499 6.402418 1.356813 8.459669 1.363494 7.286341 8.153945 7.953010 7.229186 7.668014 7.930428 8.518634 5.033157 4.654734 4.423365 2.400514 3.425479 3.091616 0.000000 3.994418 2.410354 2.382371 2.381514 9.307453 8.661255 4.104883 10.776368 2.426580 9.425757 10.159851 9.927751 9.293454 9.846970 10.007607 10.539394 7.359900 7.111567 6.603433 5.000628 5.978506 5.354291 2.749646 0.000000 1.698673 4.216388 4.648270 4.643222 8.614856 7.754285 2.351331 9.723309 2.450121 8.337674 9.049295 9.130179 8.617241 8.986872 8.638767 9.912895 6.379295 5.891315 5.784533 3.673061 4.571156 4.421198 1.423518 2.410471 0.000000 2.701052 2.828190 3.492454 3.485571 9.527842 8.787725 3.620126 10.814550 2.829527 9.355022 10.019857 10.055047 9.558791 9.996871 9.666056 10.843516 7.428921 7.018237 6.747948 4.814828 5.743733 5.399361 2.416267 1.408263 1.389145 0.000000 4.467229 3.692022 2.984742 2.989979 8.113620 7.455645 3.585776 9.625353 1.355616 8.480582 9.339910 8.838888 8.012129 8.641157 9.362354 9.231176 6.207082 6.095920 5.433977 4.123253 5.119517 4.300981 2.326968 1.410401 2.770035 2.431116 0.000000 5.235175 1.342040 1.344666 1.344946 10.491949 9.956395 5.598032 12.078411 3.770046 10.682268 11.362531 11.105855 10.504471 11.100024 11.250189 11.716381 8.696277 8.498164 7.904500 6.449699 7.409511 6.711430 4.242042 1.493804 3.794315 2.534548 2.504330 0.000000 8.635127 12.039734 11.842089 11.182714 2.754292 4.399787 6.451421 2.714971 7.662470 1.110608 2.181859 2.167326 4.242657 2.933354 2.764405 5.362678 4.338642 5.247178 4.018575 5.516026 5.788228 4.705266 7.449905 9.792097 8.498338 9.621162 8.861333 11.122796 0.000000 7.600799 10.516792 10.349650 9.547658 2.584611 4.487789 5.419968 3.754949 6.301074 1.108432 2.183333 2.168939 4.326372 3.371117 2.772211 5.722695 4.005881 5.001153 3.146448 4.595413 5.258176 3.540646 6.206591 8.322723 7.252897 8.251212 7.400071 9.585722 1.764386 0.000000 10.253392 13.312373 13.290670 12.280774 4.144281 6.731504 8.375876 4.488794 9.352743 2.176545 1.108579 2.752610 6.226536 4.770956 2.166385 7.234509 6.699671 7.709323 6.100739 7.623821 8.139418 6.637496 9.200285 11.242898 10.119599 11.110467 10.391418 12.447549 2.546152 3.100056 0.000000 9.391480 11.945971 11.975491 10.807208 4.041106 6.794690 7.605532 5.192795 8.270642 2.178355 1.107997 2.762302 6.291155 5.059897 2.166812 7.513926 6.492051 7.545676 5.566623 6.984534 7.770797 5.868158 8.221058 9.983671 9.092462 9.941145 9.172966 11.089818 3.100865 2.548167 1.771098 0.000000 10.597091 13.248340 12.802535 12.052677 2.097468 4.972362 8.181618 2.516250 8.839070 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8.052910 1.103180 3.988677 4.765915 4.880249 6.713891 6.130029 6.226483 9.010068 11.197653 10.366294 11.386831 9.938450 12.438856 5.295392 5.971839 7.223371 7.741731 4.962814 5.837503 3.123195 7.783962 9.049624 8.265534 0.000000 11.445752 13.530065 12.422773 12.370195 3.653637 3.321813 8.597119 3.308872 8.817013 5.882206 7.235034 4.832822 2.176894 2.840741 8.366509 1.096845 4.532821 5.596104 5.043510 7.180241 6.863301 6.428188 9.287857 11.181512 10.695653 11.568096 9.839728 12.296548 5.746093 6.094806 7.300718 7.587981 4.733643 5.289278 2.556897 8.319737 9.313847 8.572558 1.777416 0.000000 10.602784 12.725821 11.530119 11.751605 4.409636 2.545420 7.773149 4.033431 8.018459 6.515164 7.999915 5.772667 2.166600 3.471572 8.919904 1.099972 3.758411 4.498960 4.620490 6.364064 5.802153 5.903916 8.461449 10.377372 9.857360 10.735791 9.057419 11.512569 6.261226 6.484355 8.239033 8.417985 5.897574 6.299501 2.579636 8.789512 9.952170 8.956590 1.766052 1.779655 0.000000 7.025511 10.303845 9.532861 9.973985 5.484222 2.486502 4.542355 5.136198 5.729782 6.308871 7.731287 6.574889 3.932099 4.734005 7.925181 4.513845 2.167726 1.089548 3.438987 3.400378 2.169307 3.919261 5.553992 7.976394 6.721092 7.853132 6.989342 9.345732 5.796462 5.819353 8.319734 8.338226 7.093779 7.288557 4.388979 7.579274 9.010935 7.597029 4.518085 5.591286 4.305884 0.000000 7.330696 9.486435 8.821628 8.393942 2.224453 2.786276 4.606567 3.827799 4.836635 3.373965 4.742812 3.240504 2.649062 2.782754 5.462316 4.145400 2.180479 3.457965 1.091917 3.389761 3.925786 2.158112 5.187223 7.142997 6.528656 7.397419 5.932475 8.356158 3.692966 2.697173 5.493180 4.882529 4.174060 3.457518 2.221346 5.712693 6.471209 5.129304 4.772423 4.624089 4.573543 4.341397 0.000000 4.626224 8.241554 7.769998 8.282530 6.752434 4.484052 2.572036 6.933590 4.160564 7.014945 8.220897 7.634855 5.807503 6.423889 8.062696 6.738037 3.416262 2.169057 3.923363 2.167732 1.089933 3.441515 3.569335 6.048748 4.471275 5.658641 5.375147 7.468368 6.669880 6.219095 9.036080 8.707451 8.388230 8.188969 5.947980 7.813928 9.070511 7.429273 6.893119 7.749525 6.559035 2.532612 5.015161 0.000000 5.114730 7.217630 6.890413 6.312198 4.511466 4.632731 2.714364 6.014130 2.824764 4.569406 5.522519 5.053614 5.001915 5.139725 5.686930 6.466744 3.405809 3.919768 2.169997 2.165333 3.446555 1.089753 2.997264 4.921170 4.210573 5.037875 3.919970 6.205666 4.959193 3.492947 6.540270 5.508868 6.115487 5.087389 4.559708 6.044485 6.582896 4.911752 7.034490 7.052621 6.704495 5.008868 2.498393 4.328836 0.000000 2.865266 2.526899 3.770714 3.760012 10.533570 9.813356 4.500757 11.792219 3.924738 10.225509 10.801723 10.997563 10.612515 11.009569 10.340626 11.903426 8.446763 7.977852 7.780498 5.783319 6.662209 6.413912 3.414306 2.188698 2.152055 1.095235 3.435790 2.783874 10.482185 9.126728 11.898043 10.715636 12.058545 10.972855 10.173679 10.620642 10.943344 9.278059 12.420266 12.640654 11.800217 8.779119 8.432776 6.477542 6.032095 0.000000 5.566929 4.070950 2.891917 2.902955 8.128846 7.574543 4.451810 9.762885 2.082324 8.746248 9.642960 8.922434 7.983660 8.703467 9.824219 9.135850 6.432397 6.471645 5.634621 4.725741 5.673120 4.688496 3.303679 2.200691 3.870721 3.444228 1.101347 2.744208 9.197609 7.702622 10.664655 9.402661 9.976839 8.699258 7.215891 10.264988 10.603522 8.949349 9.934160 9.655435 8.915503 7.348332 5.999539 6.027075 4.288191 4.371422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2409230 0.0590545 0.0566259</array>
                  </module>
               </module>
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                            size="326">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">0.74382 1.22403 0.97469 1.00908 1.09557 0.91528 1.80368 1.79995 1.78516 0.22663 0.22726 0.22813 0.94242 0.89109 0.70711 0.92929 0.87920 0.55488 1.13094 0.86128 1.02828 0.89397 1.24643 1.39920 1.30389 0.38084 0.48519 0.41082 1.13095 0.86128 1.02840 0.89639 1.32977 1.38737 1.22988 0.44055 0.46636 0.36561 1.13095 0.86128 1.02833 0.89632 1.40651 1.16210 1.37848 0.48202 0.32046 0.47103 1.13235 0.85931 0.94698 0.88567 1.21049 1.03712 1.19581 0.41576 0.16691 0.41504 1.13230 0.85932 0.94314 0.91329 1.09250 1.16929 1.18597 0.27072 0.35086 0.34253 1.13224 0.85939 0.94155 0.89883 1.06080 1.21056 1.19754 0.23583 0.35948 0.37149 1.13245 0.85919 0.97646 0.82643 1.06967 1.25877 1.08362 0.25844 0.38496 0.32400 1.15971 0.83032 0.88490 0.73940 1.04326 0.89625 1.00096 0.19231 0.18277 0.08096 1.17426 0.81423 0.72655 0.60798 0.91023 0.91344 0.85274 0.14950 0.16131 0.03057 1.17427 0.81429 0.72304 0.61120 0.90566 0.89248 0.86604 0.16548 0.15462 0.05390 1.17442 0.81410 0.75085 0.61859 0.88535 0.86256 0.84023 0.15320 0.15003 0.07174 1.17440 0.81397 0.74560 0.59225 0.82841 0.89131 0.84856 0.06974 0.10250 0.05239 1.17456 0.81388 0.80708 0.22963 0.85240 0.80922 0.81619 0.08927 0.05668 0.11089 1.17422 0.81435 0.72626 0.67611 0.91871 0.92593 0.87563 0.21700 0.23030 0.13985 1.17418 0.81428 0.72440 0.70997 0.92953 0.89843 0.90824 0.20749 0.18288 0.19590 1.17441 0.81398 0.77800 0.28749 0.80254 0.94109 0.81289 0.00238 -0.07909 0.10087 1.17432 0.81408 0.75016 0.54571 0.87102 0.94351 0.82523 0.08915 0.18241 0.17853 1.17427 0.81408 0.74751 0.52327 0.90422 0.91609 0.84103 0.12792 0.05246 0.23268 1.17438 0.81400 0.77146 0.32167 0.79586 0.94413 0.81563 0.03325 -0.15373 0.08521 1.17435 0.81407 0.75279 0.53808 0.89202 0.91682 0.82724 0.15711 0.07927 0.21348 1.17433 0.81401 0.75166 0.53772 0.86785 0.94745 0.82227 0.08320 0.18008 0.18189 1.17437 0.81401 0.78307 0.21857 0.82946 0.81417 0.89683 0.06119 0.12158 0.07963 1.17421 0.81408 0.75094 0.40154 0.87829 0.86225 0.92022 -0.00504 0.12241 -0.20197 1.17426 0.81394 0.74227 0.65328 0.93166 0.88146 0.82165 0.11191 0.17535 -0.01240 1.17436 0.81400 0.75403 0.52873 0.89756 0.80407 0.92225 0.12143 0.12672 0.09074 1.17438 0.81406 0.76453 0.53406 0.84033 0.79549 0.95543 0.17152 0.20052 0.18861 1.17462 0.81380 0.82525 0.24810 0.84332 0.79732 0.74541 0.10445 0.09316 0.10097 0.50964 0.25484 0.51125 0.27800 0.51352 0.28397 0.51435 0.28988 0.51168 0.25743 0.51531 0.26289 0.50938 0.23732 0.51386 0.26603 0.51490 0.26321 0.51429 0.26992 0.50573 0.23896 0.51074 0.27153 0.50852 0.24824 0.51258 0.22353 0.50967 0.19559 0.51285 0.22546 0.51417 0.22817 0.50620 0.20408 0.50990 0.21480</matrix>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9570</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.3165 -171.2729 -163.5910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.4933 10.5264 4.4215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5897 0.4539 8.1358 -23.4933 10.5264 4.4215</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.3719 -204.0873 -76.8825 29.4234 -33.4423 5.4432 37.3823 -59.4730 -9.8422 1.3823</array>
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                  </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>
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                                 id="a1"
                                 x3="4.232238"
                                 y3="-1.624276"
                                 z3="1.738368">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.805981"
                                 y3="3.512692"
                                 z3="0.950821">
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                                 id="a3"
                                 x3="3.966755"
                                 y3="4.663041"
                                 z3="0.258491">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a4"
                                 x3="4.237613"
                                 y3="4.154955"
                                 z3="2.450682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 z3="-1.593486">
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                           </atom>
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                                 y3="-2.868119"
                                 z3="-1.735971">
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                              </property>
                           </atom>
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                                 x3="1.609984"
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                                 z3="0.413838">
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                                 y3="1.161011"
                                 z3="0.12364">
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                                 z3="0.426336">
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                                 x3="-5.345982"
                                 y3="2.701488"
                                 z3="1.371948">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.684857"
                                 y3="1.182831"
                                 z3="-0.644918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
                                 x3="-4.328107"
                                 y3="-1.957506"
                                 z3="-2.315769">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.004992"
                                 y3="-1.116171"
                                 z3="-1.215282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.362281"
                                 y3="3.200017"
                                 z3="2.45223">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.359271"
                                 y3="-2.861839"
                                 z3="-2.999637">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.133367"
                                 y3="-2.32125"
                                 z3="-1.222181">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.221433"
                                 y3="-3.2710"
                                 z3="-0.695898">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.80678"
                                 y3="-0.94436"
                                 z3="-1.215145">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.327194"
                                 y3="-1.465712"
                                 z3="-0.167689">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="0.006334"
                                 y3="-2.843933"
                                 z3="-0.168845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.568864"
                                 y3="-0.508182"
                                 z3="-0.68623">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.249901"
                                 y3="-0.008455"
                                 z3="0.55482">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.681279"
                                 y3="2.349449"
                                 z3="0.914085">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.534536"
                                 y3="-0.055099"
                                 z3="1.185719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.251505"
                                 y3="1.128831"
                                 z3="1.367787">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="2.413806"
                                 y3="2.315587"
                                 z3="0.299073">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.404421"
                                 y3="3.640652"
                                 z3="1.130849">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.347432"
                                 y3="0.792888"
                                 z3="1.014735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-3.81093"
                                 y3="2.108757"
                                 z3="-0.064933">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="2.250995"
                                 z3="1.860933">
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                              </property>
                           </atom>
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                                 id="a32"
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                                 y3="3.563797"
                                 z3="0.780041">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-6.553839"
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                                 z3="-0.18873">
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                              </property>
                           </atom>
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                                 x3="-6.020196"
                                 y3="2.006295"
                                 z3="-1.296587">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-3.847494"
                                 y3="-1.275999"
                                 z3="-3.042937">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-4.000544"
                                 y3="2.360761"
                                 z3="3.074622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="-4.842418"
                                 y3="3.936226"
                                 z3="3.121931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-3.479509"
                                 y3="3.684184"
                                 z3="1.994333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.823746"
                                 y3="-3.529932"
                                 z3="-2.255743">
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                              </property>
                           </atom>
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                                 id="a40"
                                 x3="-6.146963"
                                 y3="-2.255392"
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                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-4.861301"
                                 y3="-3.472908"
                                 z3="-3.770467">
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                           </atom>
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                                 z3="-1.606399">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
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                           <bond atomRefs2="a3 a28" order="S"/>
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                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.6558095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.430040 0.000000 6.464586 2.277142 0.000000 5.822966 2.263154 2.266543 0.000000 10.008124 11.597238 10.192513 10.840045 0.000000 8.409308 11.458273 10.670185 11.136929 3.533691 0.000000 2.966905 6.339963 6.329838 6.311262 7.076142 5.631825 0.000000 9.927613 12.451808 11.345874 11.598837 2.340125 2.993887 7.153049 0.000000 4.086633 4.790510 4.165552 4.554263 7.014385 6.714668 2.390661 7.726807 0.000000 9.605059 10.678074 9.170759 9.494620 2.498091 5.203955 6.930198 3.374709 6.439217 0.000000 10.516121 11.189356 9.581990 9.753026 3.875237 6.690866 8.037434 4.532750 7.334294 1.547884 0.000000 10.578690 11.832751 10.299594 10.810721 1.500560 4.813913 7.749812 2.789565 7.439909 1.533655 2.547333 0.000000 9.477689 11.970523 10.920769 11.552178 2.403887 1.474248 6.578069 2.486805 7.224792 4.555712 6.028396 3.807129 0.000000 9.711264 11.958074 10.773279 11.253881 1.396426 2.483110 6.813273 1.247466 7.220767 3.241358 4.624344 2.464334 1.541782 0.000000 9.881760 10.283266 8.736462 8.652751 5.063143 7.445880 7.698575 5.551809 6.820254 2.565694 1.543763 3.925630 7.023890 5.700281 0.000000 10.769276 13.450042 12.418292 13.078286 3.411490 2.395580 7.934236 3.123304 8.717027 5.712993 7.075418 4.691488 1.532577 2.521268 8.213583 0.000000 7.054896 10.089106 9.390644 9.799008 3.870051 1.407443 4.233783 3.620316 5.361806 5.015573 6.502176 5.022439 2.478937 3.114241 6.996695 3.722639 0.000000 6.195150 9.905287 9.527705 9.738941 5.242941 2.380185 3.673916 4.648818 5.379430 6.137876 7.547085 6.305661 3.741747 4.385016 7.851732 4.753559 1.417964 0.000000 6.756869 9.083549 8.182191 8.716421 3.442600 2.504870 3.794501 3.899121 4.316178 4.223947 5.701859 4.459773 2.931711 3.202824 6.095579 4.413766 1.415109 2.454690 0.000000 4.348283 7.486834 7.140703 7.330699 5.788720 4.214050 1.431537 5.838975 2.985155 5.948113 7.205620 6.586903 5.150528 5.445351 7.115067 6.504228 2.810385 2.436456 2.433684 0.000000 4.794089 8.677341 8.498365 8.587787 6.061734 3.680798 2.362654 5.664871 4.364104 6.540656 7.859581 6.987927 4.917562 5.403109 7.904692 6.066582 2.441523 1.402706 2.826748 1.415078 0.000000 5.493171 7.712718 6.943045 7.395085 4.603306 3.776585 2.539600 5.079599 2.942638 4.794883 6.112196 5.388378 4.346015 4.508746 6.163659 5.817178 2.454003 2.838856 1.415076 1.410201 2.460543 0.000000 2.818036 5.020060 4.985807 4.987913 7.585741 6.670451 1.368287 7.947071 1.356265 7.146366 8.106104 8.112886 7.437020 7.549422 7.590482 8.869919 5.264959 4.925308 4.523865 2.518416 3.687441 3.120155 0.000000 4.095545 2.422569 2.421571 2.435260 9.301929 9.128044 4.148205 10.047050 2.429525 8.420953 9.045718 9.566400 9.650497 9.591457 8.233360 11.144788 7.758168 7.630077 6.745487 5.193802 6.453617 5.365704 2.781659 0.000000 1.804031 4.236009 4.827774 4.451854 9.000488 7.968079 2.373323 9.268748 2.432460 8.443244 9.300379 9.480555 8.814802 8.933881 8.634788 10.222270 6.561902 6.041668 5.923225 3.756140 4.696877 4.532921 1.431956 2.424287 0.000000 2.778003 2.876291 3.715140 3.214076 9.775897 9.110365 3.654598 10.241269 2.825190 9.014020 9.725483 10.138303 9.833810 9.868892 8.925421 11.285693 7.705685 7.319178 6.904526 4.948692 6.013781 5.489513 2.441466 1.421588 1.396024 0.000000 4.571738 3.655775 2.814931 3.367339 7.951276 7.995987 3.617528 8.833758 1.360827 7.142296 7.843104 8.231804 8.399412 8.313171 7.164751 9.904946 6.670176 6.739057 5.543777 4.343966 5.712750 4.223839 2.343810 1.409211 2.768091 2.434683 0.000000 5.302659 1.418857 1.413450 1.426286 10.388226 10.502991 5.643429 11.271092 3.794062 9.341029 9.798495 10.535073 10.930489 10.801331 8.876670 12.436759 9.155528 9.097152 8.068769 6.662201 7.942431 6.726675 4.276651 1.495702 3.797141 2.527601 2.531836 0.000000 8.942990 10.511576 9.201940 9.331047 2.752497 4.692182 6.313636 2.877418 6.138833 1.106159 2.183450 2.166843 4.319410 3.008300 2.803726 5.522321 4.427610 5.404935 3.800698 5.324616 5.795050 4.343230 6.661717 8.178828 7.929297 8.612736 6.967433 9.204247 0.000000 9.048756 9.771785 8.192762 8.677229 2.709094 5.272444 6.373953 4.044403 5.609998 1.107664 2.184569 2.169176 4.676348 3.626189 2.798383 5.976343 4.876310 6.003781 3.828985 5.469137 6.253914 4.212526 6.449834 7.559736 7.759013 8.247170 6.238799 8.442073 1.784665 0.000000 11.160555 12.139271 10.603052 10.658829 4.182586 6.899701 8.693992 4.375602 8.208743 2.182672 1.108690 2.778658 6.227815 4.723281 2.179583 7.108443 6.871651 7.883371 6.266233 7.808194 8.307225 6.796008 8.875468 9.960069 10.058952 10.556104 8.787159 10.752813 2.529470 3.097830 0.000000 11.259791 11.522403 9.757949 10.109197 4.152410 7.308657 8.750760 5.213794 7.836644 2.185991 1.109115 2.774963 6.480155 5.136885 2.181402 7.463333 7.174334 8.311760 6.291165 7.918508 8.642542 6.724145 8.732241 9.475414 9.940608 10.276506 8.238176 10.125834 3.098931 2.541017 1.777710 0.000000 11.195465 12.732556 11.260100 11.641915 2.126302 5.037526 8.400107 2.465789 8.289232 2.190686 2.828877 1.105189 4.050511 2.580682 4.260853 4.672819 5.439141 6.652837 5.119513 7.206274 7.444258 6.120999 8.861456 10.429701 10.207694 10.926319 9.129576 11.428984 2.516055 3.097648 2.605508 3.160542 0.000000 11.291785 12.131717 10.450634 11.130203 2.061101 5.587656 8.455024 3.775686 7.910004 2.199333 2.838827 1.102369 4.428727 3.284364 4.269342 5.199609 5.817269 7.158128 5.144499 7.322473 7.817645 6.034249 8.710995 9.956076 10.084845 10.647849 8.589190 10.827567 3.100436 2.531467 3.174142 2.613678 1.812537 0.000000 9.394906 11.492226 10.355390 11.182311 2.396028 2.125311 6.460477 3.336363 6.849086 4.624771 6.128383 3.895156 1.106442 2.169256 7.106095 2.191399 2.710338 4.047816 2.759587 5.072580 5.056759 4.110113 7.192270 9.245774 8.594563 9.530555 7.954395 10.473206 4.582023 4.508483 6.494550 6.444107 4.390443 4.306254 0.000000 9.243636 10.099773 8.758364 8.454329 5.232808 7.137266 7.162789 5.305169 6.543517 2.826232 2.196678 4.249636 6.914553 5.612597 1.105701 8.125165 6.623450 7.325094 5.842818 6.624484 7.325571 5.843909 7.143574 7.979878 8.135218 8.516294 6.989249 8.721228 2.611837 3.155355 2.543581 3.106751 4.473434 4.828261 7.118565 0.000000 10.732325 10.875730 9.291344 9.107435 6.001535 8.497271 8.686033 6.438474 7.726198 3.529945 2.200135 4.741312 8.035495 6.660673 1.105004 9.162665 8.084941 8.923645 7.200377 8.168685 8.961593 7.246938 8.511848 8.946835 9.479079 9.677702 7.952847 9.463392 3.816524 3.815719 2.522771 2.526782 4.952479 4.963376 8.134049 1.786918 0.000000 9.365699 9.345516 7.708318 7.744925 5.214926 7.541352 7.235357 6.023814 6.070508 2.834080 2.199266 4.252760 7.150228 5.972615 1.106062 8.445333 6.944299 7.791715 5.875558 6.759198 7.710172 5.764825 6.966629 7.363786 7.989551 8.166454 6.283162 7.931195 3.173719 2.613883 3.107184 2.546882 4.824346 4.483364 7.079047 1.786043 1.786763 0.000000 10.986686 13.968935 13.011536 13.506993 3.899238 2.637495 8.232300 2.889971 9.192516 5.951123 7.226271 4.982387 2.170958 2.753027 8.342248 1.102481 4.018464 4.866358 4.889176 6.815793 6.230214 6.261639 9.245747 11.617247 10.559146 11.676674 10.418946 12.942244 5.618034 6.375413 7.108712 7.716786 4.741775 5.622133 3.099267 8.150897 9.253426 8.694944 0.000000 11.634374 13.992027 12.811289 13.568577 3.315601 3.374315 8.742235 3.446692 9.299069 5.718888 6.982457 4.480316 2.180061 2.780534 8.254650 1.104125 4.605598 5.748403 5.068142 7.315083 7.012412 6.478711 9.583147 11.709307 10.970081 11.961740 10.414550 12.936614 5.721360 6.013841 6.988685 7.224846 4.425395 4.790180 2.537299 8.299428 9.144667 8.506668 1.796663 0.000000 10.791532 13.597061 12.663362 13.404374 4.296666 2.620672 8.031708 4.133226 8.938001 6.633609 8.050001 5.667734 2.167230 3.479056 9.137774 1.102524 3.906623 4.768897 4.717343 6.627921 6.087788 6.060292 9.015527 11.349914 10.331277 11.428950 10.148646 12.668040 6.431115 6.781537 8.146032 8.423254 5.735513 6.122482 2.526562 9.034813 10.119327 9.293343 1.795534 1.794319 0.000000 6.790307 10.842588 10.565746 10.715864 5.829872 2.556704 4.542603 4.908348 6.414457 6.887192 8.281696 6.923925 4.029375 4.785378 8.654354 4.726066 2.169002 1.093448 3.437070 3.437290 2.180067 3.932102 5.856037 8.604489 6.867063 8.193215 7.775159 10.085248 6.110614 6.872096 8.505719 9.073176 7.134319 7.807827 4.506535 8.083409 9.705200 8.686591 4.665790 5.798642 4.630628 0.000000 7.650444 9.445249 8.296763 8.984332 2.558597 2.803889 4.689244 3.609646 4.750906 3.522406 5.035478 3.601847 2.640311 2.700801 5.608486 4.154362 2.194117 3.455146 1.093790 3.416375 3.920339 2.160233 5.219482 7.140710 6.648378 7.492679 5.834397 8.355768 3.355930 3.065016 5.652018 5.491168 4.383401 4.163798 2.249687 5.539609 6.700547 5.380887 4.756804 4.592020 4.586400 4.350968 0.000000 4.274521 8.735278 8.836680 8.757107 7.122051 4.559586 2.514815 6.560515 4.822752 7.527825 8.791681 8.021254 5.886002 6.396736 8.741243 6.929838 3.442015 2.180284 3.920020 2.168616 1.093543 3.440492 3.875234 6.639311 4.587718 5.971671 6.111288 8.132512 6.726175 7.264330 9.206387 9.615838 8.430422 8.878104 6.075949 8.084378 9.768379 8.554161 7.009507 7.923848 6.879761 2.536123 5.013437 0.000000 5.582753 6.985853 6.005394 6.591408 4.813515 4.679739 2.821372 5.638947 2.259673 4.662565 5.851134 5.415673 5.013481 5.013606 5.769024 6.523020 3.445425 3.928102 2.183684 2.173061 3.445332 1.089301 2.892805 4.656380 4.312280 5.030009 3.387841 5.918322 4.388311 3.884689 6.668849 6.361594 6.267799 5.928851 4.632225 5.569377 6.818699 5.200370 7.040167 7.058464 6.817572 5.021389 2.491961 4.333432 0.000000 2.914830 2.624554 4.091679 3.262559 10.854113 10.095206 4.535740 11.254965 3.918576 10.049985 10.712564 11.201622 10.871080 10.917773 9.843544 12.308074 8.687886 8.206135 7.948326 5.897086 6.858069 6.535593 3.439212 2.194522 2.164560 1.093432 3.435371 2.757179 9.625477 9.300488 11.527155 11.273884 11.972403 11.720760 10.586485 9.403516 10.546641 9.090318 12.674928 13.009045 12.428452 9.022774 8.567613 6.685382 6.115241 0.000000 5.664476 4.008117 2.503766 3.536299 7.732861 8.225684 4.477589 8.858873 2.089632 6.839786 7.448439 7.916746 8.439882 8.272628 6.791463 9.947694 6.980454 7.255309 5.724301 4.965302 6.374422 4.543393 3.312298 2.185631 3.861330 3.438862 1.093877 2.772663 6.831724 5.860593 8.457505 7.711467 8.871849 8.147321 7.913264 6.780813 7.532608 5.820283 10.523330 10.348961 10.239839 8.327274 5.809939 6.901877 3.549811 4.361025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2101428 0.0652034 0.0536720</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= 306 307 307 307 307 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 22155 NPrTT= 113219 LenC2= 16521 LenP2D= 49479.</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= 326 RedAO= T EigKep= 5.82D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 307 307 307 307 307 MxSgAt= 47 MxSgA2= 47.</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">-1848.37426690257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.39881356942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024546666847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.71610468077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317291111352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1847.49621419364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.219890487132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.74179200154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.245577807906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87593129683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134139295284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87871944253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002788145702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87904989498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330452455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87920968523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159790246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87922150347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011818240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87912521944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096284028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87912983037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004610925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87912603318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003797184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87913108354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005050360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87913120822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87913121065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87913121070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.87913121082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-1848.87913121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.842921698093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.748143178517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.356480260905e+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=      341384 IEndB=      341384 NGot=   402653184 MDV=   402435043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402435043 LenY=   402328326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.09389644e+00 3.67048215e-01 -1.48621881e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001513956 -0.018127507 0.048746030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039449523 0.002163306 0.061023908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025331543 -0.040719514 -0.057212623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037019883 0.061758242 -0.020476279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010809144 0.010333189 -0.013156575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541249 -0.009338569 -0.002887185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004922496 -0.003547088 0.002520087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049777823 -0.041372970 0.030948353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000860948 -0.004567281 0.009287091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225722 -0.002266685 0.003757180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002605044 0.001770252 -0.000591363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035761 0.005042478 -0.002279676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007418808 -0.007199581 -0.003975266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045690802 0.033124641 -0.035960026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177256 0.001955963 0.005764415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005425825 -0.007016032 -0.008559242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257873 -0.014024503 0.004071389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156253 -0.000603597 -0.001653761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557919 0.008582588 -0.005917722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298177 -0.004294226 0.006126265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847803 0.000719731 0.003371200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003547594 0.002851200 0.003135484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011946264 0.012718228 -0.008742512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154353 0.000478246 -0.001718445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002496874 0.012355762 -0.039138384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008538039 0.004432703 0.002107901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682363 0.001827099 -0.006221706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024064118 -0.019175997 0.012395390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851363 0.002705330 -0.001140298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901722 0.003027386 -0.001368639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241530 -0.000551673 -0.000218525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000705949 0.000350124 -0.000793675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879311 0.001272289 0.002431970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267137 0.002118447 0.006009877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005930291 -0.002448164 0.002983097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001571766 -0.005649940 0.001155176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481863 0.004118818 0.004106410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006412383 0.000962906 -0.000641168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233969 0.002446809 0.003209734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938643 0.003357943 -0.002982483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003481811 0.001740805 -0.001237983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001507179 -0.001699412 -0.001344347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304813 -0.000824146 -0.000088317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619415 -0.000445551 0.001890989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123891 0.001673932 0.000854454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264178 0.000657633 -0.001642505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431996 -0.000673613 0.004052307</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061758242</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015521853</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91509829157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91517539955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077107983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91548878146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313381913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549073141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001949949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549174938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001017972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549370399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001954610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549402910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549403225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549403259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549403265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91549403272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1848.91549403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.841275225575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.661717474421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.314320155920e+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=      341384 IEndB=      341384 NGot=   402653184 MDV=   402435043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402435043 LenY=   402328326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="326">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="326">-100.729145 -24.318165 -24.314928 -24.309199 -18.839400 -18.820506 -18.804144 -18.775408 -14.040668 -10.167104 -10.043109 -10.039857 -10.003224 -9.986178 -9.982723 -9.982453 -9.975579 -9.969357 -9.968191 -9.963748 -9.921990 -9.919257 -9.918888 -9.917538 -9.905981 -9.905555 -9.905176 -9.889543 -9.207901 -7.034190 -7.019910 -7.019032 -1.198701 -1.125743 -1.117021 -1.029358 -1.021351 -0.979705 -0.944461 -0.910138 -0.824748 -0.796452 -0.782775 -0.744326 -0.732377 -0.723522 -0.699003 -0.691114 -0.673923 -0.659359 -0.625180 -0.617370 -0.600778 -0.587543 -0.574450 -0.559807 -0.535270 -0.533772 -0.527905 -0.525107 -0.518298 -0.512756 -0.493373 -0.486833 -0.477377 -0.446006 -0.439830 -0.436575 -0.435762 -0.427864 -0.423689 -0.414459 -0.408995 -0.402548 -0.399851 -0.397108 -0.394677 -0.390079 -0.385412 -0.383600 -0.380780 -0.371003 -0.367151 -0.362813 -0.361132 -0.356754 -0.355849 -0.353427 -0.351417 -0.346484 -0.338486 -0.333624 -0.332517 -0.318641 -0.318045 -0.309680 -0.303015 -0.296930 -0.292653 -0.292567 -0.290733 -0.278002 -0.266342 -0.250476 -0.249463 -0.242319 -0.238379 -0.198635 -0.098707 -0.093466 -0.068961 -0.049647 -0.041313 -0.032220 0.019049 0.022583 0.031267 0.032643 0.045650 0.058030 0.073273 0.083406 0.088450 0.092182 0.094854 0.096394 0.096944 0.109466 0.113209 0.119727 0.127640 0.129110 0.135332 0.140971 0.146449 0.148975 0.153113 0.156918 0.160759 0.161755 0.166994 0.167853 0.173007 0.175323 0.179232 0.184062 0.188372 0.193078 0.204378 0.209277 0.219313 0.222346 0.226771 0.230619 0.232570 0.236581 0.245022 0.248706 0.253571 0.254484 0.256217 0.264692 0.269637 0.273867 0.281323 0.285144 0.289466 0.291281 0.298988 0.299908 0.301577 0.307004 0.309807 0.315703 0.327515 0.331859 0.336318 0.341374 0.343274 0.346163 0.354279 0.355040 0.360647 0.364550 0.372170 0.373012 0.377995 0.385713 0.392150 0.395673 0.399603 0.402829 0.405286 0.414693 0.418282 0.419633 0.423275 0.436540 0.440119 0.448449 0.457032 0.467576 0.473990 0.479488 0.485419 0.502468 0.506403 0.513992 0.518643 0.529733 0.549615 0.554890 0.578569 0.588444 0.602872 0.613205 0.617169 0.631819 0.642526 0.646886 0.662420 0.665957 0.679608 0.690190 0.715876 0.720898 0.741160 0.749770 0.759079 0.763735 0.780471 0.789855 0.801907 0.803745 0.814437 0.836248 0.843907 0.849528 0.854113 0.859079 0.872017 0.886913 0.895027 0.909080 0.911050 0.922616 0.926963 0.939298 0.947751 0.956756 0.961451 0.969020 0.971361 0.990362 0.994512 1.011893 1.017519 1.022163 1.027953 1.037667 1.057678 1.065692 1.075369 1.076948 1.085067 1.094632 1.101499 1.105964 1.114170 1.123159 1.141921 1.156820 1.161139 1.180674 1.193839 1.196405 1.215720 1.239740 1.281045 1.291467 1.310722 1.327647 1.350622 1.368065 1.437335 1.445636 1.514659 1.700865 1.729511 1.754105 1.781733 1.832474 1.842172 2.163060 5.855018 5.886531 5.888575 8.832287 22.208442 22.276385 22.378442 22.401887 22.470930 22.471598 22.518760 22.550739 22.558427 22.563456 22.567237 22.608493 22.612791 22.622231 22.627696 22.654646 22.694796 22.712497 22.773438 31.503349 41.502736 41.514873 41.543078 41.570733 52.896537 52.917124 53.046676 217.740165</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">137.016856 37.166648 37.166811 37.167144 29.114723 29.115661 29.115727 29.116684 22.045017 15.965156 15.956157 15.956022 15.954987 15.958446 15.954599 15.957194 15.956577 15.952769 15.953864 15.958762 15.954343 15.954342 15.953565 15.954475 15.957600 15.958842 15.955569 15.957696 21.398508 20.478759 20.497941 20.498684 3.296738 3.867892 3.881770 2.539555 2.474863 2.536214 2.825623 1.925975 2.338801 1.615908 1.973181 1.611079 1.797816 1.906285 1.787506 1.745838 1.579050 2.209700 1.769921 1.536796 2.279291 1.588891 1.764214 1.664384 2.047566 1.483682 1.920517 2.597964 1.886806 1.481972 1.889722 1.668213 1.287083 1.448023 1.594819 1.347787 1.217154 1.931766 1.478029 1.734217 1.577496 2.021580 3.069931 2.525347 1.399717 1.314052 1.335898 1.492918 1.957046 3.314747 2.358795 1.920383 2.348626 1.525697 1.452835 3.490323 1.487728 1.658060 1.670539 1.705661 1.377805 1.720366 1.630538 1.528410 1.404637 1.638540 1.685073 1.516711 2.395656 1.928061 2.245882 1.937331 2.038675 1.535542 1.971050 1.853211 1.826790 1.783984 2.285051 1.485526 2.806873 1.809037 3.174700 2.618922 2.207670 4.120218 2.497483 1.881641 1.393867 1.111623 2.185002 1.727220 1.742640 1.451783 1.664106 1.382675 1.473830 1.648961 1.925772 1.380748 1.416539 1.272857 1.641267 1.338356 1.263684 1.412652 1.520086 1.253449 1.861954 1.390790 1.133620 1.301777 1.547783 1.445175 1.401379 1.777039 1.133451 1.444892 1.402538 1.439859 1.673425 1.641852 1.797350 1.534068 1.599733 1.631756 1.505138 1.698909 1.468570 1.423142 1.300552 1.427249 1.594655 1.599252 1.396749 1.420862 1.472557 1.658320 1.836784 1.934314 1.698980 1.736991 1.605415 1.899395 1.644005 1.699364 1.960438 1.849644 1.926599 2.258512 2.311685 1.934982 1.818795 1.890943 1.661148 1.841700 1.618159 2.031478 1.925327 1.892588 2.214035 1.861021 2.043985 1.945103 2.103679 1.740245 1.934336 2.159344 1.932975 2.394065 2.209180 2.287881 2.136720 2.544385 2.571078 2.865535 2.124127 2.133096 2.729917 1.769141 3.058802 2.627324 2.541011 2.508840 2.392115 2.248856 2.198070 2.137517 3.019617 2.400178 2.733885 2.578791 2.672922 2.536943 2.696323 2.956494 3.269852 2.680136 2.796287 2.603548 2.735964 2.762823 2.711497 2.859676 2.722265 2.774191 2.828216 3.021939 2.729878 2.749895 3.003529 2.950275 2.936091 3.138766 3.007727 2.835113 2.913605 2.982209 2.877542 2.983602 2.949258 3.060048 2.959989 2.831475 2.593774 2.977301 2.926880 3.046735 3.061611 2.990185 3.316642 2.581759 2.655107 2.615530 3.272487 2.703075 3.386332 2.600476 2.884489 3.313593 2.659457 2.797462 2.819144 3.013416 2.833685 3.101296 2.907832 2.965909 3.074650 2.979773 2.925558 2.976857 3.018936 3.586755 3.372450 5.077932 5.294995 5.321957 6.320548 6.344789 5.424716 6.455232 16.515894 16.561737 16.531042 34.886003 57.404270 57.406928 57.397998 57.406464 57.408334 57.408060 57.405491 57.398820 57.400549 57.405665 57.405120 57.394964 57.393074 57.383022 57.390804 57.373362 57.392635 57.394432 57.384821 80.070865 105.847870 105.843868 105.840182 105.839855 135.441532 135.438600 135.432405 561.982551</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.841275225575D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25305.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T05:13:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl F F F O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.062741 -0.140848 -0.136563 -0.137493 -0.265428 -0.259924 -0.267722 -0.174013 -0.010847 -0.340800 -0.360989 -0.321076 -0.119134 0.240200 -0.698367 -0.745299 0.365436 -0.374108 -0.333501 0.398153 -0.365219 -0.360455 0.207122 0.283084 -0.293376 -0.233880 -0.438913 0.253611 0.235519 0.210748 0.202511 0.195764 0.230891 0.221793 0.253301 0.220115 0.221894 0.215792 0.255313 0.217724 0.243243 0.263890 0.294736 0.261686 0.257659 0.289722 0.275307</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="103">-18.82051 -18.80414 -18.77541 -14.04067 -10.16710 -10.04311 -10.03986 -10.00322 -9.98618 -9.98272 -9.98245 -9.97558 -9.96936 -9.96819 -9.96375 -9.92199 -9.91926 -9.91889 -9.91754 -9.90598 -9.90555 -9.90518 -9.88954 -9.20790 -7.03419 -7.01991 -7.01903 -1.19870 -1.12574 -1.11702 -1.02936 -1.02135 -0.97971 -0.94446 -0.91014 -0.82475 -0.79645 -0.78277 -0.74433 -0.73238 -0.72352 -0.69900 -0.69111 -0.67392 -0.65936 -0.62518 -0.61737 -0.60078 -0.58754 -0.57445 -0.55981 -0.53527 -0.53377 -0.52791 -0.52511 -0.51830 -0.51276 -0.49337 -0.48683 -0.47738 -0.44601 -0.43983 -0.43657 -0.43576 -0.42786 -0.42369 -0.41446 -0.40900 -0.40255 -0.39985 -0.39711 -0.39468 -0.39008 -0.38541 -0.38360 -0.38078 -0.37100 -0.36715 -0.36281 -0.36113 -0.35675 -0.35585 -0.35343 -0.35142 -0.34648 -0.33849 -0.33362 -0.33252 -0.31864 -0.31805 -0.30968 -0.30302 -0.29693 -0.29265 -0.29257 -0.29073 -0.27800 -0.26634 -0.25048 -0.24946 -0.24232 -0.23838 -0.19863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.09871 -0.09347 -0.06896 -0.04965 -0.04131 -0.03222 0.01905 0.02258 0.03127 0.03264 0.04565 0.05803 0.07327 0.08341 0.08845 0.09218 0.09485 0.09639 0.09694 0.10947 0.11321 0.11973 0.12764 0.12911 0.13533 0.14097 0.14645 0.14898 0.15311 0.15692 0.16076 0.16176 0.16699 0.16785 0.17301 0.17532 0.17923 0.18406 0.18837 0.19308 0.20438 0.20928 0.21931 0.22235 0.22677 0.23062 0.23257 0.23658 0.24502 0.24871 0.25357 0.25448 0.25622 0.26469 0.26964 0.27387 0.28132 0.28514 0.28947 0.29128 0.29899 0.29991 0.30158 0.30700 0.30981 0.31570 0.32751 0.33186 0.33632 0.34137 0.34327 0.34616 0.35428 0.35504 0.36065 0.36455 0.37217 0.37301 0.37799 0.38571 0.39215 0.39567 0.39960 0.40283 0.40529 0.41469 0.41828 0.41963 0.42327 0.43654 0.44012 0.44845 0.45703 0.46758 0.47399 0.47949 0.48542 0.50247 0.50640 0.51399 0.51864 0.52973 0.54962 0.55489 0.57857 0.58844 0.60287 0.61320 0.61717 0.63182 0.64253 0.64689 0.66242 0.66596 0.67961 0.69019 0.71588 0.72090 0.74116 0.74977 0.75908 0.76373 0.78047 0.78985 0.80191 0.80375 0.81444 0.83625 0.84391 0.84953 0.85411 0.85908 0.87202 0.88691 0.89503 0.90908 0.91105 0.92262 0.92696 0.93930 0.94775 0.95676 0.96145 0.96902 0.97136 0.99036 0.99451 1.01189 1.01752 1.02216 1.02795 1.03767 1.05768 1.06569 1.07537 1.07695 1.08507 1.09463 1.10150 1.10596 1.11417 1.12316 1.14192 1.15682 1.16114 1.18067 1.19384 1.19640 1.21572 1.23974 1.28105 1.29147 1.31072 1.32765 1.35062 1.36807 1.43734 1.44564 1.51466 1.70086 1.72951 1.75410 1.78173 1.83247 1.84217 2.16306 5.85502 5.88653 5.88857 8.83229 22.20844 22.27638 22.37844 22.40189 22.47093 22.47160 22.51876 22.55074 22.55843 22.56346 22.56724 22.60849 22.61279 22.62223 22.62770 22.65465 22.69480 22.71250 22.77344 31.50335 41.50274 41.51487 41.54308 41.57073 52.89654 52.91712 53.04668 217.74016</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="326">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a44"
                        x3="0.72448788"
                        y3="-3.55732573"
                        z3="0.24487177"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.30650759"
                        y3="0.54902791"
                        z3="-0.67899938"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.23732345"
                        y3="1.10988195"
                        z3="1.84043618"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.94161663"
                        y3="3.22887731"
                        z3="-0.07443001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.6558095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188088</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H19ClF3NO4)]</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="4.23224"
                        y3="-1.62428"
                        z3="1.73837"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.80598"
                        y3="3.51269"
                        z3="0.95082"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.96676"
                        y3="4.66304"
                        z3="0.25849"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.23761"
                        y3="4.15496"
                        z3="2.45068"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.02144"
                        y3="0.22796"
                        z3="-1.59349"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.3241"
                        y3="-2.86812"
                        z3="-1.73597"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.60998"
                        y3="-1.20964"
                        z3="0.41384"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.51103"
                        y3="-1.55961"
                        z3="-0.16482"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.71522"
                        y3="1.16101"
                        z3="0.12364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.69736"
                        y3="1.66175"
                        z3="0.42634"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.34598"
                        y3="2.70149"
                        z3="1.37195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.68486"
                        y3="1.18283"
                        z3="-0.64492"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.32811"
                        y3="-1.95751"
                        z3="-2.31577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.00499"
                        y3="-1.11617"
                        z3="-1.21528"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.36228"
                        y3="3.20002"
                        z3="2.45223"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.35927"
                        y3="-2.86184"
                        z3="-2.99964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.13337"
                        y3="-2.32125"
                        z3="-1.22218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.22143"
                        y3="-3.2710"
                        z3="-0.6959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.80678"
                        y3="-0.94436"
                        z3="-1.21515"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.32719"
                        y3="-1.46571"
                        z3="-0.16769"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.00633"
                        y3="-2.84393"
                        z3="-0.16885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.56886"
                        y3="-0.50818"
                        z3="-0.68623"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.2499"
                        y3="-0.00846"
                        z3="0.55482"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.68128"
                        y3="2.34945"
                        z3="0.91409"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.53454"
                        y3="-0.0551"
                        z3="1.18572"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.2515"
                        y3="1.12883"
                        z3="1.36779"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.41381"
                        y3="2.31559"
                        z3="0.29907"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.40442"
                        y3="3.64065"
                        z3="1.13085"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.34743"
                        y3="0.79289"
                        z3="1.01473"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.81093"
                        y3="2.10876"
                        z3="-0.06493"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.23319"
                        y3="2.2510"
                        z3="1.86093"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.71504"
                        y3="3.5638"
                        z3="0.78004"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.55384"
                        y3="0.67469"
                        z3="-0.18873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0202"
                        y3="2.0063"
                        z3="-1.29659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.84749"
                        y3="-1.2760"
                        z3="-3.04294"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.00054"
                        y3="2.36076"
                        z3="3.07462"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.84242"
                        y3="3.93623"
                        z3="3.12193"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.47951"
                        y3="3.68418"
                        z3="1.99433"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.82375"
                        y3="-3.52993"
                        z3="-2.25574"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.14696"
                        y3="-2.25539"
                        z3="-3.48011"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.8613"
                        y3="-3.47291"
                        z3="-3.77047"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.49545"
                        y3="-4.32949"
                        z3="-0.70778"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.49757"
                        y3="-0.19196"
                        z3="-1.6064"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72449"
                        y3="-3.55733"
                        z3="0.24487"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.30651"
                        y3="0.54903"
                        z3="-0.6790"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.23732"
                        y3="1.10988"
                        z3="1.84044"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.94162"
                        y3="3.22888"
                        z3="-0.07443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.6558095999997</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/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13293.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=000188088-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">000188088</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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="47">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000203 0.000048 0.100719 0.024894</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">-1.329538e-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">2657.2067116636</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="4.232238"
                                 y3="-1.624276"
                                 z3="1.738368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.805981"
                                 y3="3.512692"
                                 z3="0.950821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.966755"
                                 y3="4.663041"
                                 z3="0.258491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.237613"
                                 y3="4.154955"
                                 z3="2.450682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.021437"
                                 y3="0.227962"
                                 z3="-1.593486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.324102"
                                 y3="-2.868119"
                                 z3="-1.735971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.609984"
                                 y3="-1.209637"
                                 z3="0.413838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.511026"
                                 y3="-1.559606"
                                 z3="-0.164821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.715217"
                                 y3="1.161011"
                                 z3="0.12364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.697361"
                                 y3="1.661751"
                                 z3="0.426336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.345982"
                                 y3="2.701488"
                                 z3="1.371948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.684857"
                                 y3="1.182831"
                                 z3="-0.644918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.328107"
                                 y3="-1.957506"
                                 z3="-2.315769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.004992"
                                 y3="-1.116171"
                                 z3="-1.215282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.362281"
                                 y3="3.200017"
                                 z3="2.45223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.359271"
                                 y3="-2.861839"
                                 z3="-2.999637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.133367"
                                 y3="-2.32125"
                                 z3="-1.222181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.221433"
                                 y3="-3.2710"
                                 z3="-0.695898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.80678"
                                 y3="-0.94436"
                                 z3="-1.215145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.327194"
                                 y3="-1.465712"
                                 z3="-0.167689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.006334"
                                 y3="-2.843933"
                                 z3="-0.168845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.568864"
                                 y3="-0.508182"
                                 z3="-0.68623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.249901"
                                 y3="-0.008455"
                                 z3="0.55482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.681279"
                                 y3="2.349449"
                                 z3="0.914085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.534536"
                                 y3="-0.055099"
                                 z3="1.185719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.251505"
                                 y3="1.128831"
                                 z3="1.367787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.413806"
                                 y3="2.315587"
                                 z3="0.299073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.404421"
                                 y3="3.640652"
                                 z3="1.130849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.347432"
                                 y3="0.792888"
                                 z3="1.014735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.81093"
                                 y3="2.108757"
                                 z3="-0.064933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.233193"
                                 y3="2.250995"
                                 z3="1.860933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.715043"
                                 y3="3.563797"
                                 z3="0.780041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.553839"
                                 y3="0.674691"
                                 z3="-0.18873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.020196"
                                 y3="2.006295"
                                 z3="-1.296587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.847494"
                                 y3="-1.275999"
                                 z3="-3.042937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.000544"
                                 y3="2.360761"
                                 z3="3.074622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.842418"
                                 y3="3.936226"
                                 z3="3.121931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.479509"
                                 y3="3.684184"
                                 z3="1.994333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.823746"
                                 y3="-3.529932"
                                 z3="-2.255743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.146963"
                                 y3="-2.255392"
                                 z3="-3.480111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.861301"
                                 y3="-3.472908"
                                 z3="-3.770467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.495453"
                                 y3="-4.32949"
                                 z3="-0.70778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.497567"
                                 y3="-0.191957"
                                 z3="-1.606399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.724488"
                                 y3="-3.557326"
                                 z3="0.244872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.306508"
                                 y3="0.549028"
                                 z3="-0.678999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.237323"
                                 y3="1.109882"
                                 z3="1.840436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.941617"
                                 y3="3.228877"
                                 z3="-0.07443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.6558095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.430040 0.000000 6.464586 2.277142 0.000000 5.822966 2.263153 2.266543 0.000000 10.008124 11.597238 10.192514 10.840045 0.000000 8.409307 11.458273 10.670185 11.136928 3.533690 0.000000 2.966904 6.339963 6.329838 6.311261 7.076142 5.631824 0.000000 9.927613 12.451808 11.345874 11.598837 2.340124 2.993886 7.153049 0.000000 4.086632 4.790510 4.165552 4.554262 7.014386 6.714669 2.390661 7.726808 0.000000 9.605058 10.678074 9.170759 9.494620 2.498091 5.203954 6.930197 3.374709 6.439218 0.000000 10.516121 11.189356 9.581991 9.753027 3.875237 6.690866 8.037433 4.532750 7.334294 1.547884 0.000000 10.578690 11.832751 10.299593 10.810720 1.500561 4.813913 7.749811 2.789565 7.439909 1.533655 2.547333 0.000000 9.477688 11.970523 10.920769 11.552177 2.403886 1.474248 6.578069 2.486805 7.224793 4.555712 6.028395 3.807129 0.000000 9.711263 11.958073 10.773279 11.253880 1.396425 2.483109 6.813272 1.247467 7.220767 3.241357 4.624344 2.464334 1.541781 0.000000 9.881759 10.283265 8.736462 8.652750 5.063143 7.445879 7.698574 5.551809 6.820254 2.565694 1.543764 3.925630 7.023890 5.700281 0.000000 10.769276 13.450041 12.418292 13.078286 3.411490 2.395580 7.934236 3.123303 8.717027 5.712992 7.075418 4.691488 1.532577 2.521268 8.213583 0.000000 7.054895 10.089106 9.390644 9.799007 3.870051 1.407443 4.233783 3.620317 5.361807 5.015573 6.502176 5.022439 2.478937 3.114240 6.996695 3.722639 0.000000 6.195150 9.905287 9.527705 9.738940 5.242941 2.380185 3.673915 4.648819 5.379431 6.137876 7.547086 6.305661 3.741747 4.385016 7.851732 4.753560 1.417964 0.000000 6.756868 9.083548 8.182191 8.716421 3.442601 2.504870 3.794500 3.899121 4.316178 4.223948 5.701860 4.459774 2.931711 3.202824 6.095579 4.413766 1.415109 2.454690 0.000000 4.348283 7.486834 7.140704 7.330699 5.788720 4.214050 1.431537 5.838976 2.985156 5.948113 7.205620 6.586903 5.150528 5.445350 7.115067 6.504228 2.810384 2.436455 2.433684 0.000000 4.794089 8.677341 8.498365 8.587786 6.061734 3.680798 2.362654 5.664872 4.364104 6.540656 7.859582 6.987927 4.917562 5.403108 7.904692 6.066582 2.441523 1.402706 2.826748 1.415078 0.000000 5.493170 7.712718 6.943046 7.395085 4.603306 3.776585 2.539600 5.079599 2.942638 4.794883 6.112196 5.388378 4.346015 4.508745 6.163658 5.817177 2.454003 2.838856 1.415075 1.410202 2.460543 0.000000 2.818035 5.020060 4.985807 4.987913 7.585741 6.670451 1.368286 7.947071 1.356265 7.146366 8.106104 8.112886 7.437020 7.549422 7.590481 8.869919 5.264959 4.925308 4.523865 2.518416 3.687441 3.120155 0.000000 4.095545 2.422569 2.421571 2.435260 9.301929 9.128043 4.148205 10.047050 2.429524 8.420952 9.045718 9.566399 9.650496 9.591456 8.233360 11.144787 7.758168 7.630077 6.745487 5.193802 6.453617 5.365704 2.781659 0.000000 1.804030 4.236009 4.827775 4.451854 9.000488 7.968078 2.373322 9.268748 2.432459 8.443244 9.300379 9.480554 8.814802 8.933880 8.634787 10.222270 6.561901 6.041667 5.923225 3.756140 4.696876 4.532921 1.431955 2.424287 0.000000 2.778003 2.876291 3.715139 3.214075 9.775897 9.110365 3.654598 10.241269 2.825189 9.014019 9.725483 10.138303 9.833809 9.868891 8.925421 11.285692 7.705685 7.319177 6.904526 4.948692 6.013782 5.489513 2.441465 1.421588 1.396024 0.000000 4.571738 3.655774 2.814931 3.367338 7.951276 7.995987 3.617527 8.833758 1.360827 7.142296 7.843105 8.231804 8.399411 8.313170 7.164751 9.904946 6.670176 6.739057 5.543776 4.343966 5.712750 4.223839 2.343809 1.409210 2.768091 2.434682 0.000000 5.302659 1.418857 1.413449 1.426286 10.388227 10.502991 5.643429 11.271093 3.794062 9.341029 9.798496 10.535073 10.930489 10.801331 8.876670 12.436759 9.155528 9.097152 8.068769 6.662202 7.942431 6.726676 4.276651 1.495703 3.797142 2.527601 2.531837 0.000000 8.942990 10.511575 9.201940 9.331047 2.752497 4.692181 6.313635 2.877417 6.138834 1.106158 2.183451 2.166843 4.319409 3.008300 2.803727 5.522321 4.427610 5.404935 3.800698 5.324615 5.795050 4.343229 6.661717 8.178827 7.929296 8.612736 6.967433 9.204248 0.000000 9.048756 9.771784 8.192762 8.677228 2.709094 5.272444 6.373952 4.044402 5.609998 1.107664 2.184569 2.169176 4.676348 3.626189 2.798383 5.976343 4.876310 6.003782 3.828985 5.469137 6.253914 4.212526 6.449834 7.559736 7.759012 8.247169 6.238799 8.442073 1.784665 0.000000 11.160555 12.139271 10.603053 10.658829 4.182586 6.899700 8.693991 4.375601 8.208744 2.182672 1.108690 2.778657 6.227814 4.723281 2.179584 7.108442 6.871651 7.883372 6.266233 7.808194 8.307225 6.796008 8.875468 9.960069 10.058952 10.556104 8.787159 10.752814 2.529471 3.097830 0.000000 11.259791 11.522403 9.757949 10.109197 4.152411 7.308656 8.750760 5.213794 7.836645 2.185992 1.109115 2.774963 6.480156 5.136885 2.181403 7.463333 7.174334 8.311761 6.291166 7.918509 8.642543 6.724145 8.732242 9.475414 9.940608 10.276506 8.238176 10.125835 3.098932 2.541017 1.777711 0.000000 11.195464 12.732556 11.260099 11.641914 2.126302 5.037525 8.400106 2.465789 8.289232 2.190686 2.828876 1.105189 4.050511 2.580683 4.260853 4.672819 5.439141 6.652838 5.119514 7.206274 7.444258 6.120998 8.861455 10.429701 10.207694 10.926319 9.129575 11.428984 2.516055 3.097648 2.605507 3.160543 0.000000 11.291785 12.131716 10.450634 11.130203 2.061101 5.587655 8.455023 3.775685 7.910004 2.199333 2.838827 1.102369 4.428726 3.284363 4.269342 5.199609 5.817269 7.158128 5.144499 7.322472 7.817645 6.034248 8.710995 9.956076 10.084845 10.647848 8.589190 10.827567 3.100436 2.531467 3.174142 2.613678 1.812537 0.000000 9.394905 11.492225 10.355390 11.182310 2.396028 2.125311 6.460477 3.336364 6.849086 4.624771 6.128383 3.895156 1.106442 2.169255 7.106095 2.191400 2.710338 4.047816 2.759587 5.072579 5.056759 4.110113 7.192270 9.245773 8.594562 9.530555 7.954395 10.473206 4.582023 4.508483 6.494551 6.444108 4.390443 4.306254 0.000000 9.243635 10.099773 8.758364 8.454328 5.232809 7.137266 7.162788 5.305170 6.543517 2.826232 2.196679 4.249636 6.914553 5.612597 1.105702 8.125165 6.623450 7.325095 5.842818 6.624484 7.325571 5.843909 7.143574 7.979878 8.135218 8.516293 6.989249 8.721228 2.611837 3.155355 2.543582 3.106751 4.473434 4.828261 7.118566 0.000000 10.732325 10.875730 9.291344 9.107435 6.001535 8.497271 8.686033 6.438474 7.726199 3.529945 2.200135 4.741312 8.035495 6.660673 1.105004 9.162664 8.084941 8.923646 7.200378 8.168685 8.961594 7.246938 8.511848 8.946835 9.479080 9.677702 7.952848 9.463393 3.816525 3.815719 2.522771 2.526782 4.952479 4.963375 8.134049 1.786919 0.000000 9.365698 9.345515 7.708317 7.744924 5.214926 7.541352 7.235357 6.023814 6.070508 2.834081 2.199267 4.252761 7.150228 5.972615 1.106062 8.445334 6.944300 7.791716 5.875559 6.759198 7.710172 5.764825 6.966629 7.363786 7.989551 8.166454 6.283162 7.931195 3.173719 2.613883 3.107186 2.546882 4.824346 4.483364 7.079048 1.786043 1.786763 0.000000 10.986686 13.968935 13.011537 13.506993 3.899237 2.637495 8.232301 2.889971 9.192517 5.951123 7.226271 4.982387 2.170959 2.753027 8.342248 1.102481 4.018465 4.866359 4.889176 6.815793 6.230214 6.261639 9.245747 11.617247 10.559146 11.676674 10.418946 12.942244 5.618034 6.375413 7.108712 7.716786 4.741775 5.622133 3.099268 8.150897 9.253426 8.694945 0.000000 11.634373 13.992027 12.811290 13.568577 3.315601 3.374315 8.742235 3.446691 9.299070 5.718888 6.982457 4.480317 2.180061 2.780535 8.254650 1.104125 4.605599 5.748404 5.068142 7.315083 7.012412 6.478711 9.583148 11.709307 10.970081 11.961740 10.414550 12.936614 5.721360 6.013841 6.988684 7.224847 4.425395 4.790180 2.537300 8.299428 9.144667 8.506669 1.796663 0.000000 10.791532 13.597061 12.663362 13.404373 4.296665 2.620673 8.031708 4.133225 8.938001 6.633608 8.050001 5.667734 2.167230 3.479055 9.137774 1.102524 3.906623 4.768897 4.717343 6.627920 6.087788 6.060292 9.015528 11.349914 10.331277 11.428950 10.148646 12.668040 6.431115 6.781537 8.146031 8.423254 5.735512 6.122482 2.526562 9.034813 10.119327 9.293344 1.795534 1.794318 0.000000 6.790307 10.842588 10.565747 10.715864 5.829872 2.556705 4.542604 4.908349 6.414457 6.887191 8.281696 6.923925 4.029375 4.785378 8.654354 4.726066 2.169002 1.093448 3.437070 3.437290 2.180068 3.932102 5.856038 8.604489 6.867062 8.193215 7.775160 10.085248 6.110614 6.872097 8.505719 9.073176 7.134319 7.807827 4.506536 8.083409 9.705201 8.686591 4.665791 5.798642 4.630628 0.000000 7.650443 9.445248 8.296763 8.984331 2.558597 2.803889 4.689244 3.609646 4.750906 3.522405 5.035478 3.601847 2.640312 2.700801 5.608486 4.154363 2.194118 3.455146 1.093790 3.416374 3.920339 2.160233 5.219482 7.140709 6.648377 7.492679 5.834397 8.355768 3.355930 3.065016 5.652018 5.491169 4.383401 4.163798 2.249687 5.539609 6.700547 5.380887 4.756805 4.592020 4.586400 4.350969 0.000000 4.274520 8.735278 8.836680 8.757107 7.122052 4.559586 2.514815 6.560516 4.822753 7.527824 8.791681 8.021254 5.886002 6.396736 8.741243 6.929839 3.442014 2.180284 3.920020 2.168617 1.093543 3.440493 3.875234 6.639311 4.587718 5.971671 6.111288 8.132512 6.726174 7.264330 9.206388 9.615839 8.430422 8.878104 6.075949 8.084378 9.768379 8.554161 7.009507 7.923848 6.879761 2.536123 5.013437 0.000000 5.582753 6.985853 6.005395 6.591407 4.813515 4.679739 2.821371 5.638947 2.259674 4.662565 5.851134 5.415672 5.013481 5.013605 5.769024 6.523020 3.445425 3.928102 2.183684 2.173061 3.445332 1.089301 2.892805 4.656380 4.312280 5.030009 3.387841 5.918322 4.388311 3.884689 6.668849 6.361594 6.267799 5.928851 4.632225 5.569376 6.818699 5.200369 7.040167 7.058464 6.817572 5.021390 2.491961 4.333432 0.000000 2.914830 2.624554 4.091678 3.262559 10.854113 10.095206 4.535740 11.254965 3.918575 10.049984 10.712564 11.201621 10.871079 10.917772 9.843544 12.308074 8.687886 8.206135 7.948325 5.897085 6.858069 6.535593 3.439212 2.194522 2.164560 1.093432 3.435371 2.757179 9.625476 9.300487 11.527155 11.273884 11.972402 11.720760 10.586485 9.403515 10.546641 9.090318 12.674928 13.009045 12.428451 9.022774 8.567612 6.685382 6.115241 0.000000 5.664475 4.008117 2.503767 3.536299 7.732861 8.225684 4.477588 8.858873 2.089631 6.839787 7.448439 7.916746 8.439882 8.272627 6.791463 9.947694 6.980454 7.255309 5.724301 4.965302 6.374422 4.543393 3.312297 2.185630 3.861329 3.438861 1.093876 2.772663 6.831725 5.860593 8.457506 7.711468 8.871849 8.147321 7.913264 6.780813 7.532609 5.820283 10.523331 10.348961 10.239839 8.327274 5.809939 6.901877 3.549811 4.361024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H19ClF3NO4</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="4.022513"
                                 y3="-2.942365"
                                 z3="1.444595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.821814"
                                 y3="1.002127"
                                 z3="-1.023246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.298347"
                                 y3="2.528873"
                                 z3="-1.753636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.90356"
                                 y3="2.474188"
                                 z3="0.429926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.773505"
                                 y3="1.194941"
                                 z3="-0.937694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.150164"
                                 y3="-2.242867"
                                 z3="-0.408647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.409726"
                                 y3="-1.957215"
                                 z3="0.441927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.428004"
                                 y3="0.066282"
                                 z3="1.00497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.142765"
                                 y3="0.095645"
                                 z3="-0.539746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.583366"
                                 y3="2.848226"
                                 z3="0.508223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6589"
                                 y3="4.235399"
                                 z3="1.190857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.887219"
                                 y3="2.510755"
                                 z3="-0.225385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.944536"
                                 y3="-1.198577"
                                 z3="-1.080837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.069392"
                                 y3="0.053422"
                                 z3="-0.189771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.350678"
                                 y3="4.594086"
                                 z3="1.927815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.325715"
                                 y3="-1.819121"
                                 z3="-1.317613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.766121"
                                 y3="-2.041737"
                                 z3="-0.250947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.081008"
                                 y3="-3.10187"
                                 z3="0.395089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.05387"
                                 y3="-0.90149"
                                 z3="-0.692612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.010906"
                                 y3="-1.877415"
                                 z3="0.148271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.695077"
                                 y3="-3.019517"
                                 z3="0.595076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.655403"
                                 y3="-0.813953"
                                 z3="-0.494962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.391201"
                                 y3="-1.054974"
                                 z3="0.133907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.499251"
                                 y3="0.674106"
                                 z3="-0.417487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.713417"
                                 y3="-1.399406"
                                 z3="0.562403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.770664"
                                 y3="-0.530227"
                                 z3="0.287374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.172751"
                                 y3="0.942999"
                                 z3="-0.809876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.601986"
                                 y3="1.646628"
                                 z3="-0.691898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.380943"
                                 y3="2.071122"
                                 z3="1.26896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.742356"
                                 y3="2.834363"
                                 z3="-0.212492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.502192"
                                 y3="4.24584"
                                 z3="1.910539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.881807"
                                 y3="5.012388"
                                 z3="0.431424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.738241"
                                 y3="2.454937"
                                 z3="0.477529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.104132"
                                 y3="3.227033"
                                 z3="-1.034775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.464535"
                                 y3="-0.912155"
                                 z3="-2.035706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.120713"
                                 y3="3.847579"
                                 z3="2.710387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.423472"
                                 y3="5.583586"
                                 z3="2.414255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.494368"
                                 y3="4.622921"
                                 z3="1.228332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.782932"
                                 y3="-2.095125"
                                 z3="-0.353125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.986819"
                                 y3="-1.103867"
                                 z3="-1.837657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.222599"
                                 y3="-2.724152"
                                 z3="-1.938777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.651322"
                                 y3="-3.971945"
                                 z3="0.731749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.561369"
                                 y3="-0.066767"
                                 z3="-1.184608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.145482"
                                 y3="-3.823135"
                                 z3="1.093053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.097351"
                                 y3="0.057947"
                                 z3="-0.833995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.787665"
                                 y3="-0.781852"
                                 z3="0.600404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.919631"
                                 y3="1.852139"
                                 z3="-1.363012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 19 Cl 1 F 3 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.6558095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19ClF3NO4/c1-3-4-9-26-18(25)12(2)27-14-5-7-15(8-6-14)28-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,10,18,19,21,22,12,26,27,13,24,17,20,25,23,14,28,1,2,3,4,9,8,5,6,7/E:(5,6)(7,8)(21,22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.1/rA:47ClFFFOOOO1N2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s10;s6;s5s8s13;s11;s13;s6;s17;s17;s7;s18s20;s19s20;s7s9;;s1s23;s24s25;s9s24;s2s3s4s24;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2101428 0.0652034 0.0536720</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= 22155 NPrTT= 113219 LenC2= 16521 LenP2D= 49479.</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= 326 RedAO= T EigKep= 5.82D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 307 307 307 307 307 MxSgAt= 47 MxSgA2= 47.</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">-1848.40761103740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.35367950623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053931531168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.71571894778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362039441547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.56950900819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.146209939589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.88492323161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315414223416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91060334082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025680109212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91424242518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003639084357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91513199109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000889565908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91516800000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036008913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543028026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262280260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543111593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000835666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543033933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000776594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543558550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005246165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543631252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000727027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543634430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543634608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543634619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1848.91543634621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1848.91543635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.841275413543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.661718273395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.314320711842e+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=      341920 IEndB=      341920 NGot=   402653184 MDV=   402434507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402434507 LenY=   402327790</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652384 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= 620000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 7.33D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.77D+02 4.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.06D+00 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.44D-03 4.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.97D-07 3.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.13D-11 4.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 7.86D-15 1.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 144 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 258.52 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">359.234 33.537 256.698 18.746 -33.311 159.622</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.187 67.110 475.959 22.722 -118.408 305.948</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">PT7761.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T05:46:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-100.72915 -24.31817 -24.31493 -24.30919 -18.83940 -18.82051 -18.80413 -18.77541 -14.04066 -10.16710 -10.04310 -10.03985 -10.00322 -9.98618 -9.98271 -9.98245 -9.97557 -9.96935 -9.96819 -9.96374 -9.92199 -9.91926 -9.91889 -9.91754 -9.90597 -9.90554 -9.90518 -9.88954 -9.20791 -7.03420 -7.01992 -7.01904 -1.19870 -1.12574 -1.11702 -1.02935 -1.02135 -0.97970 -0.94446 -0.91013 -0.82475 -0.79645 -0.78277 -0.74432 -0.73237 -0.72352 -0.69900 -0.69111 -0.67392 -0.65936 -0.62518 -0.61737 -0.60078 -0.58754 -0.57445 -0.55981 -0.53527 -0.53377 -0.52790 -0.52510 -0.51829 -0.51275 -0.49337 -0.48683 -0.47738 -0.44600 -0.43983 -0.43656 -0.43575 -0.42787 -0.42369 -0.41446 -0.40899 -0.40255 -0.39985 -0.39711 -0.39468 -0.39008 -0.38541 -0.38360 -0.38077 -0.37100 -0.36715 -0.36281 -0.36113 -0.35675 -0.35585 -0.35342 -0.35142 -0.34648 -0.33848 -0.33363 -0.33252 -0.31864 -0.31804 -0.30968 -0.30301 -0.29693 -0.29265 -0.29257 -0.29073 -0.27800 -0.26634 -0.25047 -0.24946 -0.24232 -0.23838 -0.19863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.09870 -0.09346 -0.06896 -0.04964 -0.04131 -0.03222 0.01905 0.02259 0.03126 0.03264 0.04565 0.05804 0.07328 0.08341 0.08846 0.09219 0.09486 0.09640 0.09695 0.10947 0.11321 0.11973 0.12765 0.12911 0.13533 0.14097 0.14646 0.14897 0.15311 0.15691 0.16076 0.16175 0.16700 0.16786 0.17301 0.17532 0.17924 0.18406 0.18837 0.19307 0.20439 0.20928 0.21940 0.22239 0.22678 0.23067 0.23258 0.23658 0.24503 0.24874 0.25359 0.25450 0.25622 0.26472 0.26965 0.27391 0.28133 0.28514 0.28949 0.29129 0.29898 0.29994 0.30160 0.30701 0.30983 0.31572 0.32756 0.33187 0.33632 0.34137 0.34329 0.34616 0.35426 0.35505 0.36065 0.36457 0.37220 0.37304 0.37803 0.38573 0.39216 0.39568 0.39961 0.40285 0.40528 0.41471 0.41829 0.41964 0.42328 0.43654 0.44014 0.44845 0.45704 0.46759 0.47400 0.47949 0.48539 0.50247 0.50639 0.51397 0.51865 0.52972 0.54962 0.55491 0.57856 0.58844 0.60286 0.61321 0.61719 0.63184 0.64254 0.64687 0.66244 0.66597 0.67964 0.69019 0.71588 0.72091 0.74119 0.74979 0.75908 0.76374 0.78046 0.78987 0.80191 0.80376 0.81445 0.83625 0.84390 0.84955 0.85412 0.85908 0.87202 0.88693 0.89505 0.90909 0.91105 0.92263 0.92698 0.93929 0.94778 0.95675 0.96146 0.96903 0.97138 0.99038 0.99452 1.01192 1.01753 1.02216 1.02797 1.03769 1.05769 1.06568 1.07538 1.07695 1.08507 1.09463 1.10149 1.10597 1.11416 1.12316 1.14190 1.15683 1.16114 1.18068 1.19382 1.19637 1.21571 1.23973 1.28103 1.29146 1.31074 1.32767 1.35064 1.36807 1.43733 1.44570 1.51468 1.70086 1.72953 1.75410 1.78174 1.83246 1.84217 2.16307 5.85499 5.88656 5.88858 8.83229 22.20845 22.27639 22.37845 22.40189 22.47094 22.47161 22.51876 22.55074 22.55843 22.56346 22.56724 22.60850 22.61279 22.62223 22.62770 22.65466 22.69480 22.71250 22.77344 31.50336 41.50273 41.51488 41.54308 41.57075 52.89654 52.91712 53.04668 217.74016</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl F F F O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.007109 -0.163518 -0.160384 -0.161459 -0.269547 -0.266763 -0.265828 -0.206712 -0.065460 -0.342103 -0.350222 -0.309518 -0.111292 0.241151 -0.685221 -0.719354 0.366115 -0.362754 -0.328957 0.332894 -0.384598 -0.312247 0.270623 0.296585 -0.266173 -0.187111 -0.428001 0.260403 0.233895 0.198662 0.203795 0.193271 0.231327 0.225113 0.244062 0.217954 0.219997 0.210707 0.253079 0.219765 0.242846 0.259435 0.264188 0.266340 0.311957 0.293900 0.282049</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl F F F O O O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.007109 -0.163518 -0.160384 -0.161459 -0.269547 -0.266763 -0.265828 -0.206712 -0.065460 0.090455 0.046843 0.146922 0.132770 0.241151 -0.036563 -0.003663 0.366115 -0.103319 -0.064769 0.332894 -0.118258 -0.000291 0.270623 0.296585 -0.266173 0.106788 -0.145952 0.260403</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">-1.16448230e+00 4.83102071e-01 -6.15509751e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59233872e+02 3.35373620e+01 2.56698327e+02 1.87455752e+01 -3.33113022e+01 1.59622177e+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">-6.9331 -3.0077 0.0016 0.0020 0.0022 1.5263 5.8781 8.4926 14.0693</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">-5.3395 8.4343 14.0295 17.9866 30.4733 43.0020 46.9067 59.5084 60.9214 70.8310 83.4571 107.1754 109.4877 131.3859 136.1995 152.8347 171.2486 184.9286 204.8407 214.0609 227.1869 233.7143 243.4792 250.1444 270.1868 291.8158 303.2097 328.5742 361.0448 370.3379 382.6891 393.9509 407.6377 420.5550 426.3935 443.8900 466.6472 485.0598 513.8760 522.6341 525.5180 577.6527 608.7304 610.7606 632.3553 650.1226 652.6499 699.6824 708.2463 713.9068 735.7106 744.0343 755.7700 784.4455 801.3890 817.6234 825.2398 841.9964 888.4550 892.7150 902.1041 902.8394 921.4305 926.6122 944.5733 957.3201 971.4006 981.2894 999.3790 1001.6682 1027.1017 1028.0586 1032.2177 1053.4515 1074.2527 1075.2205 1094.5517 1112.9267 1118.0514 1142.6028 1143.9555 1164.6310 1184.4572 1213.2593 1215.1794 1227.2273 1273.5795 1288.6334 1290.7259 1293.8229 1296.9304 1303.1965 1322.1157 1325.9257 1336.4674 1346.8233 1367.9851 1373.8971 1389.3623 1391.0316 1392.1198 1423.2971 1448.9277 1453.5384 1461.8849 1470.4904 1473.8917 1476.2051 1478.2511 1482.0641 1488.6094 1523.5914 1585.2739 1590.9861 1613.2101 1655.1637 2970.1116 2977.9040 2991.0151 3002.6224 3015.7003 3017.4968 3022.3099 3053.4608 3075.6018 3079.0525 3104.4235 3104.9065 3117.2947 3162.4441 3162.5714 3164.3681 3176.2527 3182.3456 3210.6711</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">13.8088 6.0186 5.7677 4.4644 6.0264 7.9348 5.5422 2.9739 3.7580 2.4583 7.7922 2.8025 4.1857 14.8944 6.9128 6.9177 5.9005 4.4643 2.6163 3.4142 1.3252 1.5857 2.7035 4.5967 7.4680 7.2433 4.8579 5.9204 7.2520 6.7380 9.9078 3.9888 10.0831 3.2031 4.6657 5.0892 5.8701 6.9495 2.8073 7.2696 5.8207 8.7383 6.3079 7.0337 7.4611 6.6579 4.8452 8.1108 5.6332 4.7316 6.3443 1.0735 5.6939 1.7661 6.4282 1.7423 1.3029 1.5697 4.8581 7.0165 1.4453 1.9534 1.4328 3.0146 1.2669 1.3290 1.3175 10.5529 4.9870 4.2634 2.5203 8.6879 3.1944 3.2840 2.3943 2.3349 2.7599 1.3263 2.4857 2.3245 2.2367 1.7447 1.4192 3.4909 2.2689 1.3117 1.2614 1.1579 1.9640 1.0749 3.4802 1.7637 1.3269 1.3811 4.1026 1.4338 1.4167 5.4444 1.7456 2.0594 1.2174 3.7543 4.0433 1.0937 1.0445 1.0709 1.0545 1.0535 1.0514 2.3734 1.0888 8.2676 6.3559 8.0358 6.3401 9.2588 1.0588 1.0365 1.0606 1.0351 1.0996 1.0851 1.0585 1.1028 1.1009 1.0997 1.0999 1.1081 1.1015 1.0890 1.0924 1.0906 1.0942 1.0977 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0002 0.0003 0.0007 0.0009 0.0033 0.0086 0.0072 0.0062 0.0082 0.0073 0.0320 0.0190 0.0296 0.1515 0.0756 0.0952 0.1020 0.0900 0.0647 0.0922 0.0403 0.0510 0.0944 0.1695 0.3212 0.3634 0.2631 0.3766 0.5570 0.5445 0.8549 0.3647 0.9872 0.3338 0.4998 0.5908 0.7531 0.9634 0.4368 1.1699 0.9471 1.7180 1.3772 1.5459 1.7578 1.6580 1.2160 2.3395 1.6648 1.4208 2.0232 0.3501 1.9162 0.6403 2.4324 0.6863 0.5228 0.6557 2.2594 3.2946 0.6930 0.9381 0.7168 1.5250 0.6660 0.7176 0.7325 5.9871 2.9346 2.5203 1.5665 5.4100 2.0053 2.1473 1.6280 1.5904 1.9481 0.9679 1.8307 1.7880 1.7245 1.3943 1.1731 3.0276 1.9740 1.1639 1.2054 1.1329 1.9278 1.0602 3.4490 1.7648 1.3666 1.4306 4.3175 1.5324 1.5620 6.0549 1.9853 2.3478 1.3901 4.4810 5.0012 1.3615 1.3152 1.3643 1.3497 1.3527 1.3537 3.0715 1.4215 11.3076 9.4109 11.9842 9.7213 14.9447 5.5030 5.4154 5.5902 5.4982 5.8922 5.8210 5.6966 6.0582 6.1357 6.1429 6.2452 6.2941 6.3066 6.4167 6.4375 6.4338 6.5038 6.5496 6.6457</array>
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      </module>
   </module>
</module>
