<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003355</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.9464"
                        y3="-0.9164"
                        z3="0.3289"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.9392"
                        y3="-0.6793"
                        z3="-1.8396"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.3540"
                        y3="-1.8184"
                        z3="-0.8574"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.7634"
                        y3="4.3219"
                        z3="0.2949"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.4765"
                        y3="2.7607"
                        z3="-1.0514"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-2.7906"
                        y3="4.0231"
                        z3="-1.6341"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.1661"
                        y3="-1.7502"
                        z3="0.9550"/>
                  <atom elementType="O" id="a8" x3="3.5346" y3="0.4265" z3="0.5783"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.2763"
                        y3="3.1191"
                        z3="0.5256"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.3732"
                        y3="-3.9264"
                        z3="-0.9603"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.1147"
                        y3="-1.8414"
                        z3="1.0969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0139"
                        y3="-3.0686"
                        z3="0.1760"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1544"
                        y3="-2.0956"
                        z3="0.5052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4596"
                        y3="-2.8422"
                        z3="0.7667"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7728"
                        y3="-3.7920"
                        z3="-0.3843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7362"
                        y3="-2.3020"
                        z3="-0.1611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5848"
                        y3="-4.7009"
                        z3="-0.6902"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1382"
                        y3="-1.0893"
                        z3="0.9230"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.1412"
                        y3="0.3808"
                        z3="0.7324"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.3378"
                        y3="1.0784"
                        z3="0.5678"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.0734"
                        y3="1.0665"
                        z3="0.7180"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0914"
                        y3="2.4497"
                        z3="0.5386"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.3199"
                        y3="2.4616"
                        z3="0.3885"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.1053"
                        y3="3.1472"
                        z3="0.3739"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.3369"
                        y3="0.5265"
                        z3="-0.5962"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.4178"
                        y3="2.4097"
                        z3="0.0467"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.1493"
                        y3="-0.7335"
                        z3="-0.7465"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.3699"
                        y3="3.3848"
                        z3="-0.5955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8292"
                        y3="-3.7156"
                        z3="1.0449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9109"
                        y3="-1.4944"
                        z3="1.3883"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3040"
                        y3="-1.3926"
                        z3="-0.3251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3742"
                        y3="-3.4127"
                        z3="1.6997"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2806"
                        y3="-2.1289"
                        z3="0.8991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9250"
                        y3="-1.4324"
                        z3="-0.8000"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.0037"
                        y3="-2.9481"
                        z3="-0.6482"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.6503"
                        y3="-4.3991"
                        z3="-0.1351"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0298"
                        y3="-3.2094"
                        z3="-1.2781"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4120"
                        y3="-5.3936"
                        z3="0.1425"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8179"
                        y3="-5.3107"
                        z3="-1.5699"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.6051"
                        y3="-4.5660"
                        z3="-1.1626"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7641"
                        y3="-1.2922"
                        z3="1.6735"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.1222"
                        y3="-2.6612"
                        z3="1.6742"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.0043"
                        y3="0.5344"
                        z3="0.8733"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.2442"
                        y3="3.0199"
                        z3="0.2673"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.0974"
                        y3="4.2249"
                        z3="0.2357"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.7136"
                        y3="0.6609"
                        z3="-1.4889"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.0029"
                        y3="1.3903"
                        z3="-0.4989"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.1498"
                        y3="1.6674"
                        z3="-0.7156"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.9095"
                        y3="1.9089"
                        z3="0.8877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 F 6 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.18391919999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/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-29051.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=000003355.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003355</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">19 19 19 19 19 19 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 1 1 1 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">27 27 27 28 28 28 18 20 25 22 26 12 17 40 16 18 41 42 13 16 29 14 30 31 15 32 33 17 36 37 34 35 38 39 19 20 21 23 22 43 24 24 44 45 27 46 47 28 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.351 1.3497 1.3497 1.3512 1.3498 1.3497 1.2225 1.3629 1.4259 1.361 1.4268 1.4684 1.4631 1.0198 1.4768 1.4716 1.0275 1.0303 1.5349 1.5277 1.099 1.5262 1.0957 1.0982 1.5248 1.0969 1.0956 1.5268 1.0958 1.0974 1.0955 1.0964 1.0969 1.0955 1.4824 1.3948 1.3949 1.3949 1.3949 1.0834 1.3949 1.3948 1.0866 1.0866 1.5067 1.097 1.0951 1.5066 1.0972 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">20 22 12 12 17 16 16 16 18 18 41 10 10 10 13 13 16 12 12 12 14 14 30 13 13 13 15 15 32 14 14 14 17 17 36 11 11 11 12 12 34 10 10 10 15 15 38 7 7 11 18 18 20 8 8 19 19 19 22 9 9 21 20 20 24 22 22 23 8 8 8 27 27 46 9 9 9 28 28 48 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">25 26 17 40 40 18 41 42 41 42 42 13 16 29 16 29 29 14 30 31 30 31 31 15 32 33 32 33 33 17 36 37 36 37 37 12 34 35 34 35 35 15 38 39 38 39 39 11 19 19 20 21 21 19 23 23 22 43 43 21 24 24 24 44 44 23 45 45 27 46 47 46 47 47 28 48 49 48 49 49 2 3 25 3 25 25 5 6 26 6 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.0144 117.0785 111.6543 109.6092 109.1673 114.6471 112.2556 109.0206 109.3431 106.088 104.8438 110.762 109.0893 108.0017 110.5292 109.1791 109.2283 111.2288 110.8276 110.174 108.6848 109.0382 106.7618 110.5507 109.4857 110.0633 109.5162 110.0501 107.1071 111.2374 109.7512 109.4028 109.8077 109.5772 106.9668 108.694 108.7692 106.1546 112.5129 111.514 108.9643 111.4819 110.1199 108.8215 110.2696 109.0689 106.9547 115.8798 122.5347 121.5837 120.8561 119.1484 119.9955 120.8775 119.1161 120.0064 120.002 120.3488 119.6271 120.0126 119.9901 119.9973 119.9957 120.8583 119.1439 120.0031 120.3144 119.6824 109.0809 111.0498 108.9255 109.1249 109.9127 108.7364 109.0798 111.972 109.1932 107.222 109.8468 109.4963 107.7459 107.7114 110.605 108.0934 111.2695 111.2639 107.7269 107.703 110.6107 108.0976 111.2737 111.2759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">25 25 20 20 20 26 26 22 22 22 17 17 17 40 40 40 12 12 12 40 40 40 18 18 18 41 41 41 42 42 42 16 16 41 41 42 42 10 10 10 16 16 16 29 29 29 10 10 10 13 13 13 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 36 36 36 37 37 37 7 7 11 11 18 18 21 21 18 18 20 20 8 8 19 19 19 19 43 43 9 9 21 21 20 20 44 44 8 8 8 46 46 46 47 47 47 9 9 9 48 48 48 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">20 20 25 25 25 22 22 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">19 23 27 46 47 21 24 28 48 49 13 16 29 13 16 29 15 38 39 15 38 39 12 34 35 12 34 35 12 34 35 7 19 7 19 7 19 14 30 31 14 30 31 14 30 31 11 34 35 11 34 35 11 34 35 15 32 33 15 32 33 15 32 33 17 36 37 17 36 37 17 36 37 10 38 39 10 38 39 10 38 39 20 21 20 21 8 23 8 23 22 43 22 43 24 44 24 44 9 24 9 24 23 45 23 45 22 45 22 45 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">119.9619 -59.9951 -149.3388 -29.0346 90.6886 -30.0685 149.9993 -149.3377 -30.8237 90.61 -58.8041 179.3214 60.7084 -179.8987 58.2268 -60.3862 58.8364 -63.8929 179.1721 -179.8125 57.4583 -59.4767 179.6619 -57.5247 59.5904 -54.7803 68.033 -174.8519 60.9326 -176.254 -59.1389 -91.7882 88.6834 141.1484 -38.3801 28.5779 -150.9506 55.7298 176.7597 -65.3038 176.7563 -62.2139 55.7227 -63.0728 57.957 175.8936 -159.6992 79.774 -43.013 78.2856 -42.2412 -165.0282 -41.8558 -162.3827 74.8304 -52.5069 68.2305 -174.2908 -174.7852 -54.0477 63.4309 69.1904 -170.0722 -52.5935 52.1356 173.859 -69.0636 -68.5838 53.1397 170.217 173.9272 -64.3494 52.728 -55.351 67.2923 -175.5413 -177.0416 -54.3982 62.7681 65.746 -171.6106 -54.4442 0.5599 -179.4841 -179.9433 0.0126 -0.0155 179.9412 -179.9711 -0.0144 -179.937 1.7804 0.0194 -178.2632 179.9618 -0.5581 0.0044 179.4845 -179.9466 -0.0144 -1.6516 178.2807 179.9367 0.0504 0.0044 -179.8819 0.0006 179.8876 -179.4884 0.3986 -59.5563 -179.2779 60.1181 178.9628 59.2413 -61.3627 59.8053 -59.9162 179.4797 -59.5653 -179.2695 60.1102 178.9883 59.2841 -61.3363 60.0832 -59.621 179.7587</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">280</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 114177 LenC2= 17353 LenP2D= 52274.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 322 RedAO= T EigKep= 3.43D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 280</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="141">0.00157 0.00264 0.00332 0.00590 0.00609 0.00655 0.00690 0.00726 0.00944 0.01095 0.01276 0.01531 0.01831 0.01911 0.02055 0.02113 0.02155 0.02163 0.02171 0.02200 0.02207 0.02407 0.02411 0.02512 0.03068 0.03314 0.03910 0.04120 0.04250 0.04398 0.04574 0.04761 0.04971 0.05026 0.05124 0.05654 0.05684 0.05726 0.05855 0.06057 0.06259 0.06323 0.06356 0.06977 0.07940 0.07980 0.08072 0.08186 0.08272 0.08388 0.08735 0.08948 0.09042 0.09070 0.09241 0.09286 0.10795 0.10810 0.11924 0.12067 0.12278 0.13061 0.13424 0.13614 0.14091 0.15723 0.15985 0.16069 0.16183 0.17725 0.19523 0.20488 0.20923 0.22006 0.22119 0.22373 0.22554 0.23551 0.24389 0.24648 0.24926 0.24956 0.25009 0.25025 0.25050 0.25116 0.25288 0.25599 0.27515 0.27946 0.28236 0.28877 0.29090 0.29379 0.29960 0.30217 0.31635 0.31811 0.33293 0.33885 0.33962 0.33988 0.34009 0.34017 0.34035 0.34089 0.34123 0.34154 0.34178 0.34197 0.34200 0.34251 0.34276 0.34545 0.35063 0.35219 0.35306 0.35519 0.35646 0.35984 0.40955 0.41631 0.41687 0.42813 0.43098 0.43419 0.44200 0.44365 0.46621 0.46973 0.47869 0.51820 0.52929 0.53486 0.54149 0.54294 0.54825 0.55029 0.55095 0.58432 0.94039</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.28510698D-08.</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">0.00116953 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="270">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 R49 R50 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</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">0.000090 0.000011 0.004759 0.001170</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.166979e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">27 27 27 28 28 28 18 20 25 22 26 12 17 40 16 18 41 42 13 16 29 14 30 31 15 32 33 17 36 37 34 35 38 39 19 20 21 23 22 43 24 24 44 45 27 46 47 28 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4037 1.4128 1.4021 1.4017 1.4173 1.4007 1.2365 1.3788 1.4677 1.3947 1.4573 1.4728 1.4904 1.0294 1.5354 1.6143 1.0363 1.0388 1.5528 1.5464 1.1254 1.5481 1.1124 1.1109 1.5448 1.1087 1.1047 1.5391 1.1047 1.1064 1.1023 1.1043 1.1162 1.1035 1.4579 1.4402 1.4354 1.4214 1.4045 1.094 1.4233 1.3971 1.0927 1.094 1.5297 1.1049 1.1051 1.5291 1.1074 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">20 22 12 12 17 16 16 16 18 18 41 10 10 10 13 13 16 12 12 12 14 14 30 13 13 13 15 15 32 14 14 14 17 17 36 11 11 11 12 12 34 10 10 10 15 15 38 7 7 11 18 18 20 8 8 19 19 19 22 9 9 21 20 20 24 22 22 23 8 8 8 27 27 46 9 9 9 28 28 48 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">25 26 17 40 40 18 41 42 41 42 42 13 16 29 16 29 29 14 30 31 30 31 31 15 32 33 32 33 33 17 36 37 36 37 37 12 34 35 34 35 35 15 38 39 38 39 39 11 19 19 20 21 21 19 23 23 22 43 43 21 24 24 24 44 44 23 45 45 27 46 47 46 47 47 28 48 49 48 49 49 2 3 25 3 25 25 5 6 26 6 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">119.3829 118.2485 115.2007 112.4541 111.3917 112.3473 110.2794 108.6195 112.7791 103.9326 108.5601 109.6188 105.8062 112.9986 111.561 108.0105 108.8872 111.5238 110.6229 108.1996 108.9583 108.7431 108.7315 110.149 109.5155 109.8131 109.6834 110.7724 106.845 110.1704 110.3077 110.0298 109.3874 109.3415 107.5564 111.4346 108.3611 106.0072 109.9762 112.0369 108.8729 110.4626 111.5674 107.6715 108.9043 110.4819 107.716 112.6531 132.5764 114.7664 118.8628 122.2489 118.888 116.7807 123.6027 119.6112 120.4169 120.4349 119.0868 125.7246 114.2777 119.9965 120.5114 120.6583 118.8299 120.5708 118.3036 121.1245 106.0104 111.1607 111.2943 108.8237 108.7636 110.6263 106.9998 111.4349 111.5205 108.2624 108.0653 110.3859 107.8464 107.8793 112.367 107.889 108.1162 112.5535 107.7272 108.0348 112.5322 107.7976 107.8691 112.6682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">25 25 20 20 20 26 26 22 22 22 17 17 17 40 40 40 12 12 12 40 40 40 18 18 18 41 41 41 42 42 42 16 16 41 41 42 42 10 10 10 16 16 16 29 29 29 10 10 10 13 13 13 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 36 36 36 37 37 37 7 7 11 11 18 18 21 21 18 18 20 20 8 8 19 19 19 19 43 43 9 9 21 21 20 20 44 44 8 8 8 46 46 46 47 47 47 9 9 9 48 48 48 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">20 20 25 25 25 22 22 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">19 23 27 46 47 21 24 28 48 49 13 16 29 13 16 29 15 38 39 15 38 39 12 34 35 12 34 35 12 34 35 7 19 7 19 7 19 14 30 31 14 30 31 14 30 31 11 34 35 11 34 35 11 34 35 15 32 33 15 32 33 15 32 33 17 36 37 17 36 37 17 36 37 10 38 39 10 38 39 10 38 39 20 21 20 21 8 23 8 23 22 43 22 43 24 44 24 44 9 24 9 24 23 45 23 45 22 45 22 45 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-177.7674 1.3801 178.074 -63.8255 59.9744 -0.1061 179.5003 179.0765 -62.7552 61.0989 -55.6149 -176.0379 64.9082 175.2865 54.8635 -64.1904 57.2411 -64.0466 177.9617 -173.139 65.5734 -52.4183 177.8412 -61.0274 55.7026 -55.419 65.7125 -177.5575 63.4342 -175.4343 -58.7043 -85.0026 95.6444 149.6119 -29.7411 32.2334 -147.1196 53.8607 175.2981 -65.6949 170.7184 -67.8442 51.1629 -69.6472 51.7902 170.7973 -177.111 62.7047 -58.523 63.7408 -56.4435 -177.6711 -55.3739 -175.5582 63.2141 -55.3176 65.3923 -177.576 -177.7166 -57.0068 60.0249 63.9157 -175.3744 -58.3428 55.7315 176.5968 -64.897 -64.8775 55.9877 174.494 177.4218 -61.713 56.7932 -55.5064 67.3482 -174.5349 -176.9214 -54.0669 64.0501 65.5348 -171.6107 -53.4937 -10.1944 169.6467 168.9948 -11.1641 -0.1706 -179.3539 179.9829 0.7996 179.7553 -3.1202 -0.4037 176.7208 -179.6993 0.4918 -0.5746 179.6165 179.3615 -0.2243 2.1985 -177.3872 -179.1659 0.4693 0.4652 -179.8996 -0.0604 -179.6851 179.7519 0.1271 -60.5914 -179.4932 61.4397 179.766 60.8642 -58.2028 59.1773 -59.7245 -178.7916 -61.5017 179.8057 60.9449 178.2799 59.5873 -59.2735 58.7107 -59.9819</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.9464"
                                 y3="-0.9164"
                                 z3="0.3289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.9392"
                                 y3="-0.6793"
                                 z3="-1.8396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.3540"
                                 y3="-1.8184"
                                 z3="-0.8574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.7634"
                                 y3="4.3219"
                                 z3="0.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.4765"
                                 y3="2.7607"
                                 z3="-1.0514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.7906"
                                 y3="4.0231"
                                 z3="-1.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.1661"
                                 y3="-1.7502"
                                 z3="0.9550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="3.5346" y3="0.4265" z3="0.5783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.2763"
                                 y3="3.1191"
                                 z3="0.5256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.3732"
                                 y3="-3.9264"
                                 z3="-0.9603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.1147"
                                 y3="-1.8414"
                                 z3="1.0969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0139"
                                 y3="-3.0686"
                                 z3="0.1760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1544"
                                 y3="-2.0956"
                                 z3="0.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4596"
                                 y3="-2.8422"
                                 z3="0.7667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.7728"
                                 y3="-3.7920"
                                 z3="-0.3843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7362"
                                 y3="-2.3020"
                                 z3="-0.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5848"
                                 y3="-4.7009"
                                 z3="-0.6902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1382"
                                 y3="-1.0893"
                                 z3="0.9230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.1412"
                                 y3="0.3808"
                                 z3="0.7324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.3378"
                                 y3="1.0784"
                                 z3="0.5678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.0734"
                                 y3="1.0665"
                                 z3="0.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.0914"
                                 y3="2.4497"
                                 z3="0.5386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.3199"
                                 y3="2.4616"
                                 z3="0.3885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.1053"
                                 y3="3.1472"
                                 z3="0.3739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.3369"
                                 y3="0.5265"
                                 z3="-0.5962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.4178"
                                 y3="2.4097"
                                 z3="0.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.1493"
                                 y3="-0.7335"
                                 z3="-0.7465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.3699"
                                 y3="3.3848"
                                 z3="-0.5955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8292"
                                 y3="-3.7156"
                                 z3="1.0449">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.9109"
                                 y3="-1.4944"
                                 z3="1.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3040"
                                 y3="-1.3926"
                                 z3="-0.3251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.3742"
                                 y3="-3.4127"
                                 z3="1.6997">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2806"
                                 y3="-2.1289"
                                 z3="0.8991">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.9250"
                                 y3="-1.4324"
                                 z3="-0.8000">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.0037"
                                 y3="-2.9481"
                                 z3="-0.6482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.6503"
                                 y3="-4.3991"
                                 z3="-0.1351">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.0298"
                                 y3="-3.2094"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.4120"
                                 y3="-5.3936"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8179"
                                 y3="-5.3107"
                                 z3="-1.5699">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.6051"
                                 y3="-4.5660"
                                 z3="-1.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7641"
                                 y3="-1.2922"
                                 z3="1.6735">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.1222"
                                 y3="-2.6612"
                                 z3="1.6742">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.0043"
                                 y3="0.5344"
                                 z3="0.8733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.2442"
                                 y3="3.0199"
                                 z3="0.2673">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.0974"
                                 y3="4.2249"
                                 z3="0.2357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.7136"
                                 y3="0.6609"
                                 z3="-1.4889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.0029"
                                 y3="1.3903"
                                 z3="-0.4989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.1498"
                                 y3="1.6674"
                                 z3="-0.7156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.9095"
                                 y3="1.9089"
                                 z3="0.8877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 F 6 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.18391919999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="322">1.13098 0.86125 1.03132 0.89962 1.30217 1.41284 1.22080 0.41681 0.48416 0.36406 1.13098 0.86124 1.03146 0.89844 1.30481 1.41599 1.21536 0.41684 0.48942 0.36006 1.13097 0.86127 1.02956 0.90138 1.31442 1.21486 1.40989 0.42714 0.35081 0.49137 1.13098 0.86125 1.03136 0.90072 1.38584 1.26446 1.28482 0.47028 0.38576 0.40659 1.13098 0.86125 1.03107 0.89836 1.20325 1.35562 1.37791 0.34940 0.45284 0.46626 1.13098 0.86126 1.03128 0.89899 1.36383 1.34362 1.22896 0.45665 0.43850 0.36626 1.13256 0.85901 0.98614 0.86259 1.15412 1.26244 0.95220 0.22189 0.31914 0.31808 1.13217 0.85952 0.93406 0.89396 1.05121 1.31946 1.11359 0.19447 0.42928 0.30767 1.13220 0.85946 0.93853 0.89146 0.97796 1.21075 1.28797 0.12902 0.35767 0.43344 1.15936 0.83092 0.83475 0.80070 0.94661 1.01684 1.08591 0.10996 0.21636 0.29348 1.15923 0.83092 0.83794 0.79517 1.05365 1.05074 1.03989 0.22029 0.28753 0.23928 1.17430 0.81405 0.72863 0.56171 0.86847 0.87879 0.86948 0.01427 0.05160 0.07210 1.17425 0.81416 0.72647 0.60499 0.87829 0.88205 0.92143 0.06087 0.16027 0.16623 1.17423 0.81423 0.72336 0.62137 0.87657 0.90228 0.90641 0.13108 0.15976 0.12673 1.17422 0.81427 0.72553 0.60076 0.89651 0.89195 0.90077 0.11122 0.11858 0.13149 1.17433 0.81397 0.73830 0.69530 0.92091 0.95671 0.76627 0.15101 0.22779 0.04065 1.17427 0.81423 0.73314 0.62680 0.81614 0.88931 0.95446 0.07307 0.13415 0.24208 1.17448 0.81371 0.79221 0.27983 0.80898 0.92117 0.77313 0.06193 0.13042 0.16905 1.17422 0.81381 0.74777 0.42736 0.94144 0.87212 0.84670 -0.25499 -0.06920 0.23706 1.17433 0.81379 0.77304 0.29575 0.81956 0.93168 0.82695 -0.08623 -0.00874 0.17646 1.17421 0.81390 0.74205 0.57152 0.93193 0.92830 0.81478 0.07867 0.15410 0.28761 1.17435 0.81390 0.77586 0.26746 0.83647 0.91326 0.82848 -0.11469 0.01148 0.16267 1.17432 0.81400 0.75377 0.55458 0.95775 0.91928 0.76952 0.12707 0.01724 0.22879 1.17436 0.81398 0.75764 0.57369 0.91211 0.97579 0.73979 0.03440 0.16444 0.19469 1.17427 0.81414 0.75260 0.61836 0.90082 0.94568 0.80750 0.12117 0.14774 0.09534 1.17425 0.81412 0.75100 0.61805 0.80230 0.89602 0.96067 0.05986 0.13765 0.17021 1.17465 0.81388 0.83066 0.17504 0.78416 0.86208 0.72638 0.07286 0.08918 0.07473 1.17464 0.81385 0.82667 0.19006 0.80400 0.80723 0.76225 0.07970 0.08184 0.07843 0.52076 0.28294 0.52203 0.32784 0.51357 0.25392 0.51685 0.27026 0.51682 0.23380 0.51122 0.19549 0.51102 0.18235 0.51474 0.25525 0.51447 0.25808 0.52072 0.27904 0.51729 0.22913 0.51222 0.21966 0.48449 0.12322 0.47512 0.10168 0.52486 0.25522 0.51112 0.21110 0.50814 0.19493 0.51163 0.24385 0.51297 0.21961 0.51230 0.25089 0.51393 0.23232</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6378 -5.3048 2.8697</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5480 -125.3907 -156.4324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">42.5553 -10.6830 -5.8997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7576 17.3997 -13.6420 42.5553 -10.6830 -5.8997</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.7687 -99.5572 12.3668 4.8687 12.8597 -5.4245 10.0086 -4.1173 5.8176 -4.1142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10422.9317 -6045.0833 -759.2773 505.1982 -54.2274 380.2619 53.3462 14.7615 -37.9735 -2630.0088 -1936.4561 -1231.2306 3.6383 20.7377 -62.4747</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.920034"
                                 y3="-0.791064"
                                 z3="1.266805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.216358"
                                 y3="0.458923"
                                 z3="-0.125658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.887839"
                                 y3="-1.186304"
                                 z3="-0.966464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.480962"
                                 y3="4.431039"
                                 z3="0.781443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.869452"
                                 y3="2.827955"
                                 z3="-0.04654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.588322"
                                 y3="4.075816"
                                 z3="-1.455726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.211518"
                                 y3="-2.096054"
                                 z3="0.323347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.593879"
                                 y3="0.174899"
                                 z3="-0.008759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.241964"
                                 y3="3.008552"
                                 z3="-0.253995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.787105"
                                 y3="-3.905184"
                                 z3="-0.955542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.098637"
                                 y3="-1.965058"
                                 z3="0.887811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.173676"
                                 y3="-3.287502"
                                 z3="0.232497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.161765"
                                 y3="-2.265871"
                                 z3="0.85787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.538128"
                                 y3="-2.912019"
                                 z3="1.149087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.11023"
                                 y3="-3.548033"
                                 z3="-0.137206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.884555"
                                 y3="-2.596847"
                                 z3="-0.270017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.106452"
                                 y3="-4.55784"
                                 z3="-0.721716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.280365"
                                 y3="-1.285667"
                                 z3="0.394996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.197452"
                                 y3="0.146829"
                                 z3="0.137228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.414978"
                                 y3="0.887177"
                                 z3="-0.072028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.056146"
                                 y3="0.843732"
                                 z3="0.081589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.090939"
                                 y3="2.226052"
                                 z3="-0.164482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.353516"
                                 y3="2.286972"
                                 z3="-0.310901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.122139"
                                 y3="2.945511"
                                 z3="-0.355796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.871136"
                                 y3="0.881044"
                                 z3="-0.1644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.53415"
                                 y3="2.356779"
                                 z3="-0.082805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.961996"
                                 y3="-0.177854"
                                 z3="0.00481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.602836"
                                 y3="3.443541"
                                 z3="-0.205911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.899756"
                                 y3="-4.037174"
                                 z3="1.025962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.749703"
                                 y3="-1.85115"
                                 z3="1.804294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.303704"
                                 y3="-1.433766"
                                 z3="0.135731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.424254"
                                 y3="-3.689421"
                                 z3="1.931302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.231033"
                                 y3="-2.151693"
                                 z3="1.551859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.139247"
                                 y3="-1.802791"
                                 z3="-0.990879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.193871"
                                 y3="-3.310073"
                                 z3="-0.753478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.063258"
                                 y3="-4.062509"
                                 z3="0.080603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.318982"
                                 y3="-2.762518"
                                 z3="-0.887865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.017562"
                                 y3="-5.424525"
                                 z3="-0.024009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.466255"
                                 y3="-4.942809"
                                 z3="-1.691274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.139543"
                                 y3="-4.534084"
                                 z3="-1.450361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.702546"
                                 y3="-1.309345"
                                 z3="1.416233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.210396"
                                 y3="-2.720688"
                                 z3="1.530196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.998667"
                                 y3="0.297819"
                                 z3="0.183556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.266913"
                                 y3="2.866449"
                                 z3="-0.465664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.06287"
                                 y3="4.021548"
                                 z3="-0.543975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.960248"
                                 y3="1.326925"
                                 z3="-1.171394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.000747"
                                 y3="1.652775"
                                 z3="0.615926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.714386"
                                 y3="1.60179"
                                 z3="-0.872624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.626999"
                                 y3="1.895819"
                                 z3="0.919922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 F 6 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.18391919999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.276373 0.000000 2.268202 2.275673 0.000000 10.764974 11.446973 11.062737 0.000000 11.455792 12.316061 11.518673 2.276694 0.000000 11.023045 11.471360 10.850203 2.267738 2.276896 0.000000 4.043044 5.637192 4.000825 8.672780 8.632659 8.654202 0.000000 2.823322 3.635477 2.834136 8.294126 8.869503 8.300293 2.679261 0.000000 8.248887 8.835173 8.302922 2.847580 3.637901 2.844047 6.190061 5.610268 0.000000 9.510565 10.945475 9.091045 8.543487 7.106167 8.036697 5.467609 7.632852 7.118946 0.000000 6.143802 7.772513 6.315275 7.236124 6.826906 7.359499 2.381721 4.360955 5.229504 3.793403 0.000000 8.532886 10.116161 8.416684 7.847689 6.689087 7.685686 4.545077 6.731353 6.383186 1.472842 2.546386 0.000000 9.209851 10.774844 9.294568 6.704948 5.448047 6.763998 5.402473 7.235131 5.722012 2.473091 3.078008 1.552785 0.000000 10.671714 12.294559 10.777498 7.427871 5.872529 7.517781 6.848749 8.774919 6.920008 2.912373 4.546876 2.563544 1.548125 0.000000 11.455952 12.961504 11.279315 8.195366 6.381177 7.885289 7.478525 9.467746 7.613536 2.488802 5.354674 2.971179 2.535869 1.544785 0.000000 7.205908 8.659293 6.952697 7.565585 6.734821 7.296622 3.191950 5.273253 5.616805 2.408607 1.535380 1.546402 2.562686 3.932148 4.333442 0.000000 10.893724 12.398758 10.550498 9.135134 7.455736 8.680279 6.860706 9.066543 8.103971 1.490405 5.037427 2.501979 2.939498 2.528829 1.539134 3.798703 0.000000 4.746706 6.208920 4.805442 7.449852 7.411955 7.474943 1.236489 2.765614 5.022315 5.022961 1.614337 3.995516 4.572479 6.088393 6.800091 2.616928 6.400934 0.000000 4.945540 6.032722 4.999511 6.376287 6.635475 6.393597 2.468499 2.401033 3.780644 5.787025 2.589071 4.813337 5.034205 6.578548 7.315338 3.468193 7.141645 1.457862 0.000000 4.110278 4.820739 4.142476 6.931773 7.538580 6.936977 3.016187 1.378822 4.231615 7.128043 3.921071 6.210993 6.473522 8.016901 8.735221 4.802556 8.520525 2.495338 1.440234 0.000000 6.308092 7.285625 6.367921 5.008786 5.207828 5.028516 3.720629 3.711897 2.491030 5.575481 2.922516 4.644761 4.462859 5.944189 6.699197 3.556329 6.799063 2.533540 1.435367 2.476275 0.000000 6.876290 7.518034 6.930594 4.153192 4.817716 4.161806 4.921369 4.220113 1.394697 6.744416 4.321201 5.907171 5.536475 6.921180 7.650757 4.888898 7.902914 3.811254 2.464579 2.842666 1.404482 0.000000 4.968250 5.198394 4.998485 6.311211 7.248021 6.309994 4.430954 2.467923 3.667614 8.073683 5.052695 7.201772 7.246567 8.755333 9.475493 5.859904 9.420797 3.796538 2.473362 1.421360 2.836100 2.449594 0.000000 6.294015 6.586014 6.336932 4.968767 6.000718 4.967482 5.202437 3.729104 2.367133 7.910367 5.210617 7.075234 6.854438 8.283354 9.003128 5.895075 9.152723 4.300185 2.842774 2.447181 2.448905 1.423299 1.397132 0.000000 2.438131 2.383223 2.439451 9.124397 9.933951 9.134359 4.021763 1.467737 6.473353 9.065459 5.822893 8.195345 8.687670 10.229704 10.919942 6.725687 10.511381 4.230981 3.758458 2.457902 4.933559 5.141131 2.887300 4.284113 0.000000 9.121600 9.933584 9.179553 2.438428 2.382636 2.439525 6.520279 6.505292 1.457347 6.327546 5.054907 5.664562 4.758956 5.770071 6.442511 5.224425 7.119852 5.295869 4.342482 5.162724 2.908065 2.448069 4.893484 3.713433 7.551338 0.000000 1.403716 1.412774 1.402086 10.536343 11.240898 10.556299 4.224576 2.394285 7.881447 9.558350 6.380052 8.712687 9.398433 10.910438 11.574648 7.266521 11.003898 4.826714 4.777430 3.704259 6.104717 6.515017 4.381344 5.771452 1.529665 8.866597 0.000000 10.525485 11.223607 10.587107 1.401739 1.417272 1.400721 8.048226 7.906681 2.401093 7.431765 6.536710 6.895045 5.824394 6.565359 7.152557 6.624157 8.033790 6.824379 5.833424 6.539649 4.406890 3.717180 6.068510 4.753514 8.853040 1.529150 10.229611 0.000000 8.470203 10.229596 8.529001 8.618041 7.556411 8.650470 4.600455 6.999444 7.191192 2.175125 2.748960 1.125445 2.181384 2.870914 3.449545 2.187404 2.862688 4.252302 5.280949 6.638655 5.302262 6.626988 7.737723 7.732981 8.452858 6.520311 8.817270 7.770399 0.000000 8.750830 10.410741 9.095398 6.406782 5.460123 6.816153 5.183328 6.901671 5.488765 3.440516 2.807324 2.205779 1.112433 2.180185 3.495843 2.887492 3.943053 4.306662 4.727691 6.139459 4.181549 5.250589 6.902243 6.531853 8.331736 4.616738 9.051617 5.727348 2.471217 0.000000 9.315027 10.692160 9.260698 5.902906 4.543903 5.741884 5.558011 7.084160 4.912927 2.750574 3.334718 2.173169 1.110869 2.176219 2.794308 2.714713 3.337583 4.593782 4.770606 6.175213 3.966933 4.879165 6.785832 6.245618 8.501554 3.874042 9.351345 4.898400 3.088902 1.806995 0.000000 10.763193 12.527716 11.000087 8.255534 6.825412 8.512910 7.011263 9.109734 7.730804 3.325760 4.772134 2.848259 2.184635 1.108684 2.183868 4.309175 2.809565 6.378161 7.038401 8.469574 6.561347 7.626451 9.310366 8.945144 10.568131 6.647228 11.131786 7.491432 2.704379 2.489877 3.093168 0.000000 11.237387 12.828364 11.441296 6.854827 5.242377 7.108160 7.543467 9.258921 6.767711 3.915938 5.178540 3.518268 2.185527 1.104734 2.194834 4.733842 3.496193 6.669830 6.972073 8.386491 6.157412 6.966423 8.983152 8.365610 10.686293 5.501965 11.470541 6.086660 3.863808 2.512180 2.497086 1.777491 0.000000 7.480252 8.699430 7.054118 6.890964 6.020798 6.385301 3.611207 5.222862 4.868529 2.671469 2.153758 2.184276 2.779010 4.166802 4.420785 1.102287 4.057962 2.835945 3.245582 4.551124 3.054076 4.244226 5.421063 5.297505 6.634059 4.480220 7.352514 5.848884 3.104592 3.226283 2.467854 4.784327 4.830110 0.000000 6.914244 8.337324 6.445382 8.549021 7.748303 8.158848 2.901601 5.200642 6.424407 2.668305 2.124138 2.211851 3.534854 4.759283 4.960544 1.104296 4.106850 2.755101 3.831358 4.988725 4.239151 5.568320 6.165385 6.404870 6.600513 6.167651 6.948417 7.584997 2.570044 3.899094 3.739289 5.024748 5.659454 1.794991 0.000000 12.478330 14.029757 12.336841 8.905042 6.994271 8.643955 8.508689 10.546274 8.564855 3.439698 6.373978 3.968949 3.500102 2.188905 1.104712 5.393521 2.172133 7.857384 8.392833 9.818512 7.756069 8.676098 10.550416 10.046528 12.002488 7.327248 12.637367 7.904211 4.269555 4.340607 3.811623 2.500123 2.551158 5.522707 5.975915 0.000000 11.612265 12.965083 11.317396 7.610004 5.671268 7.076754 7.656346 9.425514 7.094302 2.778608 5.571442 3.379906 2.819190 2.186608 1.106392 4.480326 2.172790 6.883182 7.209648 8.590692 6.453086 7.262337 9.203122 8.622802 10.846079 5.883078 11.607662 6.474981 4.120509 3.831384 2.621960 3.099579 2.516564 4.289740 5.156029 1.783776 0.000000 11.040425 12.681729 10.815161 9.902970 8.296363 9.617200 7.071125 9.449223 8.881083 2.165680 5.306345 2.834180 3.389276 2.821316 2.174386 4.227530 1.116171 6.736003 7.632978 9.012073 7.415862 8.600548 10.007004 9.827721 10.899030 7.921657 11.274749 8.879622 2.740855 4.209414 4.057249 2.645605 3.829791 4.726150 4.429859 2.459858 3.086458 0.000000 11.569883 12.965851 11.038294 9.744442 7.953143 9.064317 7.533615 9.694717 8.699768 2.106539 5.881731 3.420065 3.919926 3.492409 2.185230 4.511328 1.103495 7.123962 7.831054 9.163081 7.488402 8.536220 10.034164 9.759059 11.110152 7.720374 11.590078 8.560530 3.845837 4.972313 4.123452 3.833510 4.346621 4.628094 4.668892 2.542616 2.475132 1.792525 0.000000 9.292468 10.687274 8.710950 9.335619 7.976386 8.730943 5.293558 7.558099 7.689493 1.029417 4.028926 2.094551 3.393768 3.891200 3.394356 2.592507 2.097670 5.064911 5.963801 7.213428 5.967271 7.179812 8.246985 8.232921 8.951364 7.036329 9.312851 8.205632 2.537044 4.261832 3.671912 4.167614 4.924066 2.944772 2.401976 4.238134 3.682891 2.520778 2.374591 0.000000 6.644510 8.259131 7.008963 6.408944 6.051451 6.750986 3.210152 4.763701 4.660994 4.087675 1.036289 2.734696 2.697122 4.165528 5.181947 2.129373 5.168184 2.230565 2.714091 4.093726 2.614354 3.920683 5.025536 4.957152 6.193717 4.363754 6.905687 5.799393 3.004442 2.152904 2.901928 4.447602 4.608160 2.495673 2.994880 6.172605 5.360229 5.477074 6.084748 4.547666 0.000000 6.032644 7.869897 6.389133 8.082942 7.686247 8.338972 2.418913 4.711769 6.173887 4.070250 1.038816 2.772923 3.468479 4.767634 5.636824 2.110692 5.203980 2.119622 3.337259 4.521504 3.856760 5.237650 5.749719 6.041031 6.129163 5.992910 6.470991 7.453357 2.537740 3.097323 3.993695 4.751769 5.471140 3.003313 2.392900 6.577274 6.035129 5.253752 6.098094 4.206464 1.684738 0.000000 7.087138 8.222421 7.137867 4.858267 4.630065 4.864855 4.006926 4.598214 2.756578 4.707578 2.535082 3.773271 3.421432 4.874741 5.639008 2.932208 5.835689 2.783185 2.201791 3.473563 1.093968 2.159441 3.929167 3.434966 5.908960 2.582241 6.979187 4.102310 4.507080 3.211072 2.883377 5.539615 5.077921 2.410731 3.813478 6.683797 5.401733 6.473177 6.557692 5.226717 2.046987 3.519469 0.000000 4.839205 4.637876 4.852305 7.038256 8.147244 7.031148 5.134475 2.749566 4.516079 9.096491 6.041712 8.243698 8.331888 9.844633 10.556041 6.864443 10.466716 4.682647 3.470228 2.190493 3.928561 3.431616 1.092721 2.149041 2.570238 5.835982 4.092994 6.898838 8.750967 7.975470 7.875692 10.386478 10.073095 6.441420 7.085851 11.634473 10.275267 11.045311 11.058414 9.217770 6.060974 6.673969 5.021407 0.000000 7.073345 7.122689 7.112000 4.750876 6.071618 4.740023 6.284639 4.635641 2.534266 8.821836 6.264069 8.031211 7.703528 9.072596 9.776051 6.904395 10.017953 5.394025 3.936445 3.446043 3.426666 2.167740 2.174591 1.093975 4.950730 3.990324 6.475924 4.713512 8.728394 7.385030 7.020642 9.782360 9.061713 6.242753 7.441502 10.794618 9.320399 10.738223 10.594678 9.180187 5.947901 7.105396 4.318032 2.489617 0.000000 3.369255 2.633823 2.686772 9.203430 10.007067 8.984169 4.637516 2.132100 6.491296 9.351099 6.377288 8.611430 9.110060 10.657037 11.236071 7.097197 10.818397 4.777108 4.154967 2.807202 5.193039 5.228459 2.908125 4.244538 1.104892 7.642750 2.156691 8.873480 8.981180 8.854278 8.810385 11.084193 11.107615 6.857955 6.945599 12.334148 11.066458 11.291574 11.333084 9.210662 6.761137 6.800211 6.197066 2.394905 4.779561 0.000000 2.690926 2.623768 3.369163 8.926676 9.961964 9.161603 4.681785 2.133923 6.447195 9.695930 6.258302 8.719272 9.057644 10.588283 11.395063 7.313068 11.104147 4.745997 4.118504 2.783095 5.149002 5.182947 2.875594 4.202262 1.105113 7.599902 2.156076 8.826319 8.953244 8.588317 8.872498 10.913290 10.956243 7.226498 7.313629 12.464479 11.324883 11.481619 11.766435 9.671117 6.476279 6.550613 6.165697 2.376767 4.739550 1.817231 0.000000 9.211738 10.024160 9.043260 3.365743 2.613465 2.687857 6.274466 6.525066 2.128312 5.508078 4.760638 5.041710 4.260699 5.271415 5.727266 4.619520 6.316776 5.089430 4.294088 5.240420 2.924281 2.788126 5.144769 4.097759 7.652529 1.107388 8.900373 2.150790 6.005511 4.369203 3.252487 6.227564 5.128378 3.753161 5.522100 6.648899 5.082453 7.196354 6.824295 6.189764 4.214389 5.745582 2.399906 6.127065 4.497878 7.685365 7.857586 0.000000 8.966128 10.002479 9.249887 2.678763 2.613718 3.364555 6.300968 6.520992 2.129455 6.098741 4.615194 5.248321 4.196366 5.178826 6.076140 4.963478 6.821545 5.066053 4.277617 5.236684 2.901547 2.777875 5.145237 4.096992 7.643791 1.107504 8.883040 2.148302 5.978339 3.851876 3.486979 5.953815 4.854142 4.420892 5.985122 6.929214 5.675823 7.510799 7.547717 6.870190 3.771329 5.453016 2.397353 6.131898 4.502983 7.890726 7.637669 1.818601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1679557 0.0818057 0.0573446</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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 114177 LenC2= 16842 LenP2D= 50553.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 322 RedAO= T EigKep= 4.01D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 297 298 298 298 299 MxSgAt= 49 MxSgA2= 49.</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">-1592.00694597220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.10110841837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094162446176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.26818971267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167081294298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.32694807829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.941241634377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.36504817776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.038100099463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.06832289853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.296725279227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.46192260503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.393599706502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.51473932518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052816720148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52507867407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010339348888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52546714341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388469347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52566503636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197892951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52567151807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006481701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52527451071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000397007360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528120802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006697314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52527765492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003553100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528213515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004480233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528225450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528225871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528225901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52528225900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1592.52528226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.587841489140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.330256290607e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.343961985263e+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=      333564 IEndB=      333564 NGot=   939524096 MDV=   939311179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311179 LenY=   939207054</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">-1.43122908e+00 -2.08707904e+00 1.12902918e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">9 9 9 9 9 9 8 8 8 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029433788 -0.007132149 0.039167321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026350981 0.006441155 -0.042141083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030026056 -0.041396977 -0.007313743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015030960 0.033970976 0.032379748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038819779 -0.029226868 -0.016165814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022191223 0.021327887 -0.039292001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023942078 -0.034197274 0.003620288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889181 -0.019134077 0.018116573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003746950 0.031257389 -0.003478913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005925313 0.013220867 -0.004267917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016623052 0.002682563 0.031008333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004908589 0.004175156 -0.013816378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002223746 -0.000329298 -0.000461071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003941914 0.000501822 0.003958007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002570612 -0.000633996 -0.002709780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006514379 -0.010174324 -0.020034296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012567596 -0.004858871 -0.007395825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038875427 0.045698635 -0.008712430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024356468 -0.037091880 0.008197317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015370546 0.008349382 -0.004388375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005599241 0.003831298 0.002170430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004635221 -0.016296909 0.001173873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005991416 0.013131780 -0.001226861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010568826 0.015151398 -0.000273623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005675673 0.020889085 -0.015152473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690635 -0.017690302 0.002812687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015461882 0.024544033 0.013873674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021838798 -0.006945975 0.020429223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004231715 -0.004791825 0.018866139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641475 0.005970524 0.010121913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444403 0.001551628 -0.007643090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062248 -0.003570182 0.006826901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004161251 0.003683950 0.002089616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230866 0.001541558 -0.003549160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003498172 -0.002336867 -0.004091949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004054124 -0.004170196 0.000591127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421810 0.002038787 -0.005726327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001696754 -0.008016026 0.011456069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137936 -0.002878706 -0.004843753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008340192 -0.004174380 -0.007190823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013021016 0.005201985 0.001160534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004900210 -0.008971612 0.002319860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007432632 -0.001795475 0.000528182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004787685 0.000855477 -0.000205287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016216 0.004994040 -0.000330305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165460 0.000124981 -0.005931050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008506755 0.003044930 -0.003399052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437434 -0.004867680 -0.004453826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008141432 -0.003499438 0.003327389</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045698635</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014989305</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58317135219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319762351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026271320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319730628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000317230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319779000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000483717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319783232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319785166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319785271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319785283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58319785286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1592.58319785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.585467663600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.138267026005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.249955240360e+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=      333564 IEndB=      333564 NGot=   939524096 MDV=   939311179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939311179 LenY=   939207054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-24.409218 -24.407758 -24.407700 -24.405339 -24.404364 -24.404063 -18.957852 -18.948448 -18.939632 -14.267879 -14.107591 -10.263141 -10.259874 -10.194848 -10.141076 -10.126250 -10.119372 -10.117208 -10.107762 -10.099722 -10.083134 -10.079858 -10.071616 -10.068940 -10.033303 -10.025966 -10.007828 -9.994450 -1.296801 -1.293354 -1.219561 -1.218706 -1.215656 -1.215511 -1.155740 -1.140611 -1.131800 -1.062818 -0.959004 -0.949090 -0.882505 -0.864618 -0.851610 -0.843098 -0.830521 -0.811861 -0.774528 -0.763875 -0.739475 -0.712612 -0.707365 -0.703632 -0.687430 -0.684873 -0.679238 -0.650965 -0.646526 -0.630790 -0.627822 -0.627703 -0.620526 -0.616739 -0.611263 -0.602433 -0.600256 -0.599230 -0.583661 -0.570454 -0.568184 -0.565420 -0.560894 -0.547010 -0.537112 -0.532335 -0.527774 -0.520625 -0.514469 -0.499214 -0.495942 -0.491424 -0.491207 -0.489455 -0.487755 -0.487390 -0.484794 -0.477323 -0.469249 -0.463653 -0.459700 -0.459520 -0.458620 -0.458409 -0.457045 -0.454209 -0.446528 -0.442729 -0.439326 -0.437641 -0.429246 -0.409621 -0.400158 -0.397417 -0.397015 -0.394672 -0.389792 -0.341038 -0.296779 -0.262564 -0.187102 -0.164302 -0.147325 -0.127419 -0.118563 -0.109455 -0.105868 -0.087131 -0.067904 -0.060401 -0.057768 -0.056585 -0.055266 -0.050884 -0.048561 -0.039534 -0.032934 -0.031117 -0.030386 -0.019061 -0.013876 -0.011121 -0.004792 0.002572 0.004774 0.006903 0.007835 0.021437 0.027923 0.030875 0.035112 0.042471 0.044601 0.047653 0.054661 0.060810 0.062208 0.064405 0.072509 0.072923 0.088328 0.089067 0.098528 0.101410 0.105837 0.109278 0.114484 0.116696 0.125144 0.133625 0.138415 0.141593 0.143980 0.155687 0.157479 0.162578 0.169473 0.171880 0.174928 0.182243 0.183011 0.187390 0.195361 0.199642 0.206417 0.206553 0.211870 0.214876 0.220975 0.227641 0.233622 0.237332 0.242084 0.248852 0.252223 0.255915 0.258356 0.266692 0.268549 0.283980 0.286274 0.293372 0.294520 0.308684 0.310048 0.316484 0.323464 0.331566 0.340177 0.349758 0.360021 0.372026 0.373981 0.381200 0.392519 0.399578 0.410575 0.425284 0.439185 0.461630 0.475583 0.488220 0.501876 0.510584 0.525369 0.540207 0.555345 0.592622 0.601146 0.613385 0.619582 0.635159 0.642213 0.644941 0.650922 0.663018 0.665673 0.673711 0.676907 0.684711 0.687878 0.694697 0.700455 0.733232 0.742396 0.752235 0.759436 0.766102 0.784144 0.794192 0.805872 0.808171 0.818413 0.829069 0.835261 0.841544 0.853767 0.858692 0.863852 0.871007 0.877485 0.888257 0.903408 0.904355 0.916683 0.928307 0.939580 0.959422 0.962035 0.969224 0.976406 0.983983 0.988455 0.990460 0.997338 1.007652 1.011548 1.016841 1.027753 1.035099 1.038740 1.059727 1.063435 1.068365 1.073728 1.086366 1.089349 1.095571 1.107970 1.150202 1.189778 1.211562 1.260003 1.322209 1.327364 1.340568 1.445905 1.535490 1.634552 1.680252 1.684980 1.695995 1.772389 1.787789 2.072299 2.078295 22.120922 22.189124 22.196666 22.333820 22.347521 22.390362 22.392816 22.415602 22.425854 22.448475 22.477710 22.497636 22.521701 22.544801 22.558299 22.564456 22.627435 31.246919 31.395447 41.361925 41.400433 41.426287 52.798187 52.801278 52.825280 52.833438 52.948096 52.951335</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">37.166778 37.166589 37.166725 37.166644 37.166706 37.166675 29.115017 29.115407 29.115697 22.045819 22.048852 15.964986 15.965036 15.955479 15.955530 15.955628 15.956312 15.956256 15.956725 15.953439 15.953185 15.959350 15.953700 15.953624 15.957422 15.959042 15.958014 15.957671 3.284270 3.283110 3.863767 3.863333 3.864562 3.861534 2.534226 2.581183 2.541792 1.995685 1.684822 1.610083 1.750224 1.725177 1.885566 1.578558 1.399319 1.990883 1.504472 1.734744 2.044072 2.590254 1.464842 2.057883 1.662937 1.587844 1.681530 1.602824 1.902013 2.419186 1.902698 2.287370 1.701021 1.635726 2.204699 1.754950 1.796821 2.231132 1.259081 1.601007 1.635113 1.642355 1.603242 1.394190 1.763806 1.444130 1.739322 1.153162 1.235495 1.566975 1.606841 3.121141 3.083129 1.233688 3.052636 3.129208 1.215390 1.355355 2.084644 3.358853 3.219001 1.605409 2.700487 3.095457 2.535338 2.959656 3.515333 3.516435 2.566243 2.541587 1.158979 1.890853 1.610301 1.167886 1.392802 2.267149 1.332380 1.963300 1.639052 1.901828 1.692394 1.850143 1.794460 2.611968 2.747005 2.267197 1.293188 1.610541 1.903782 2.918744 3.091047 2.977952 3.149662 2.472358 2.460443 1.738268 1.673216 1.699621 1.452000 1.680761 1.857049 1.664245 1.745851 1.975616 1.271406 1.669380 2.371293 1.426443 1.637821 1.691226 1.824317 1.651150 1.425307 1.545957 1.781323 1.928794 1.615647 1.903701 1.375002 1.892184 1.330479 1.448858 1.557110 1.504974 1.676788 1.451552 1.383256 1.511047 2.016873 1.411561 1.599111 1.481357 1.439775 1.736723 1.492412 1.431138 2.051314 1.707837 1.464046 1.779035 1.845412 1.349463 1.588213 1.460802 1.832529 1.797805 1.817268 1.516327 1.996182 1.937477 2.207389 1.980553 1.611374 1.755172 1.860980 1.904316 1.690869 2.025934 1.877935 1.808774 2.101178 1.811034 1.763312 2.172855 2.149098 2.326851 2.628258 2.217536 2.207387 2.147419 1.776770 2.266431 2.353192 1.988196 2.121816 2.334221 2.187172 2.340629 2.126490 2.620332 2.110192 2.489665 2.390272 1.984545 2.583333 2.086606 2.186297 2.435322 2.420625 2.415395 2.519304 2.754463 2.971536 3.085670 2.974498 2.839938 2.893947 2.916015 2.735165 2.815775 2.963007 2.897365 2.670798 2.974327 2.931412 2.860030 2.923583 2.714793 2.888696 2.846075 2.879317 3.328911 3.322381 3.066622 3.102264 2.984809 3.326432 3.396859 3.056190 2.941201 3.035975 2.924662 2.925045 2.721211 2.957335 2.997867 2.884546 2.839760 2.976630 2.905590 3.044916 3.187301 2.993882 3.124040 3.122824 3.211084 2.949408 2.762362 3.034120 2.712122 3.069474 2.923090 2.944732 3.274306 3.365804 2.887540 2.862821 2.855004 2.931710 2.886069 2.904546 2.855325 2.870814 3.235699 3.077452 3.172811 3.687001 5.116880 5.352893 6.302855 6.300683 5.466648 6.300943 6.314622 6.456279 6.457251 57.407059 57.395876 57.396977 57.408190 57.409206 57.387240 57.387283 57.405742 57.407124 57.406856 57.406091 57.388356 57.399698 57.387859 57.395764 57.375082 57.383563 80.074278 80.072509 105.843333 105.843749 105.839852 135.442720 135.442696 135.437884 135.437205 135.433018 135.433038</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.585467663600D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12406.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T17:04:15.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F O O O N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.124018 -0.124613 -0.131662 -0.122052 -0.126946 -0.120316 -0.068183 -0.235380 -0.218479 -0.294894 -0.514647 -0.033418 -0.388999 -0.436025 -0.365310 -0.485241 -0.457656 0.075087 0.263711 0.283432 -0.497053 0.330757 -0.316317 -0.340887 -0.377630 -0.384137 0.396385 0.381335 0.196298 0.150138 0.232516 0.212886 0.249372 0.293293 0.306627 0.230006 0.227451 0.200240 0.253582 0.268123 0.392290 0.423201 0.219923 0.277774 0.296930 0.244523 0.267418 0.236809 0.253758</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-24.40406 -18.95785 -18.94845 -18.93963 -14.26788 -14.10759 -10.26314 -10.25987 -10.19485 -10.14108 -10.12625 -10.11937 -10.11721 -10.10776 -10.09972 -10.08313 -10.07986 -10.07162 -10.06894 -10.03330 -10.02597 -10.00783 -9.99445 -1.29680 -1.29335 -1.21956 -1.21871 -1.21566 -1.21551 -1.15574 -1.14061 -1.13180 -1.06282 -0.95900 -0.94909 -0.88251 -0.86462 -0.85161 -0.84310 -0.83052 -0.81186 -0.77453 -0.76387 -0.73948 -0.71261 -0.70737 -0.70363 -0.68743 -0.68487 -0.67924 -0.65096 -0.64653 -0.63079 -0.62782 -0.62770 -0.62053 -0.61674 -0.61126 -0.60243 -0.60026 -0.59923 -0.58366 -0.57045 -0.56818 -0.56542 -0.56089 -0.54701 -0.53711 -0.53234 -0.52777 -0.52062 -0.51447 -0.49921 -0.49594 -0.49142 -0.49121 -0.48946 -0.48775 -0.48739 -0.48479 -0.47732 -0.46925 -0.46365 -0.45970 -0.45952 -0.45862 -0.45841 -0.45704 -0.45421 -0.44653 -0.44273 -0.43933 -0.43764 -0.42925 -0.40962 -0.40016 -0.39742 -0.39702 -0.39467 -0.38979 -0.34104 -0.29678</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.26256 -0.18710 -0.16430 -0.14733 -0.12742 -0.11856 -0.10946 -0.10587 -0.08713 -0.06790 -0.06040 -0.05777 -0.05658 -0.05527 -0.05088 -0.04856 -0.03953 -0.03293 -0.03112 -0.03039 -0.01906 -0.01388 -0.01112 -0.00479 0.00257 0.00477 0.00690 0.00784 0.02144 0.02792 0.03088 0.03511 0.04247 0.04460 0.04765 0.05466 0.06081 0.06221 0.06440 0.07251 0.07292 0.08833 0.08907 0.09853 0.10141 0.10584 0.10928 0.11448 0.11670 0.12514 0.13363 0.13841 0.14159 0.14398 0.15569 0.15748 0.16258 0.16947 0.17188 0.17493 0.18224 0.18301 0.18739 0.19536 0.19964 0.20642 0.20655 0.21187 0.21488 0.22097 0.22764 0.23362 0.23733 0.24208 0.24885 0.25222 0.25591 0.25836 0.26669 0.26855 0.28398 0.28627 0.29337 0.29452 0.30868 0.31005 0.31648 0.32346 0.33157 0.34018 0.34976 0.36002 0.37203 0.37398 0.38120 0.39252 0.39958 0.41057 0.42528 0.43918 0.46163 0.47558 0.48822 0.50188 0.51058 0.52537 0.54021 0.55535 0.59262 0.60115 0.61338 0.61958 0.63516 0.64221 0.64494 0.65092 0.66302 0.66567 0.67371 0.67691 0.68471 0.68788 0.69470 0.70046 0.73323 0.74240 0.75224 0.75944 0.76610 0.78414 0.79419 0.80587 0.80817 0.81841 0.82907 0.83526 0.84154 0.85377 0.85869 0.86385 0.87101 0.87749 0.88826 0.90341 0.90436 0.91668 0.92831 0.93958 0.95942 0.96203 0.96922 0.97641 0.98398 0.98845 0.99046 0.99734 1.00765 1.01155 1.01684 1.02775 1.03510 1.03874 1.05973 1.06343 1.06836 1.07373 1.08637 1.08935 1.09557 1.10797 1.15020 1.18978 1.21156 1.26000 1.32221 1.32736 1.34057 1.44591 1.53549 1.63455 1.68025 1.68498 1.69599 1.77239 1.78779 2.07230 2.07829 22.12092 22.18912 22.19667 22.33382 22.34752 22.39036 22.39282 22.41560 22.42585 22.44847 22.47771 22.49764 22.52170 22.54480 22.55830 22.56446 22.62744 31.24692 31.39545 41.36192 41.40043 41.42629 52.79819 52.80128 52.82528 52.83344 52.94810 52.95133</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                     </list>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.96897299e-01 -1.79021620e+00 8.37675875e-01</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.716E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.373E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3905048,11.3525943,-9.9620895,35.6573124,-5.1801346,-3.6873387</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21F6N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9342028 -1.7717703 0.8405208</array>
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               </module>
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                        z3="-0.95554188"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.09863719"
                        y3="-1.96505773"
                        z3="0.88781094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17367618"
                        y3="-3.28750245"
                        z3="0.23249678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16176471"
                        y3="-2.26587131"
                        z3="0.85786985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.53812849"
                        y3="-2.91201947"
                        z3="1.14908659"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.11022971"
                        y3="-3.54803336"
                        z3="-0.13720584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88455517"
                        y3="-2.59684727"
                        z3="-0.27001719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10645151"
                        y3="-4.55784016"
                        z3="-0.72171622"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.28036451"
                        y3="-1.28566695"
                        z3="0.39499641"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.19745223"
                        y3="0.14682868"
                        z3="0.13722837"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.41497808"
                        y3="0.88717725"
                        z3="-0.07202811"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.05614574"
                        y3="0.84373199"
                        z3="0.08158936"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.09093851"
                        y3="2.22605187"
                        z3="-0.16448231"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.35351643"
                        y3="2.28697233"
                        z3="-0.31090073"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.1221392"
                        y3="2.94551068"
                        z3="-0.35579552"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.87113573"
                        y3="0.8810444"
                        z3="-0.16440007"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.5341502"
                        y3="2.35677862"
                        z3="-0.08280469"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.96199646"
                        y3="-0.1778543"
                        z3="0.00481024"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.60283645"
                        y3="3.44354134"
                        z3="-0.20591058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.89975551"
                        y3="-4.03717406"
                        z3="1.02596207"/>
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                        id="a30"
                        x3="-2.74970317"
                        y3="-1.85115026"
                        z3="1.80429431"/>
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                        id="a31"
                        x3="-3.30370355"
                        y3="-1.43376586"
                        z3="0.13573102"/>
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                        id="a32"
                        x3="-4.42425396"
                        y3="-3.68942074"
                        z3="1.93130205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23103313"
                        y3="-2.15169344"
                        z3="1.55185855"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.13924662"
                        y3="-1.80279057"
                        z3="-0.99087914"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.1938708"
                        y3="-3.31007276"
                        z3="-0.75347775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.06325829"
                        y3="-4.06250903"
                        z3="0.08060347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.3189815"
                        y3="-2.76251756"
                        z3="-0.88786544"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.01756222"
                        y3="-5.4245247"
                        z3="-0.02400941"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.46625457"
                        y3="-4.94280903"
                        z3="-1.6912735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.13954256"
                        y3="-4.53408444"
                        z3="-1.45036111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.70254611"
                        y3="-1.30934492"
                        z3="1.41623324"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.21039574"
                        y3="-2.72068844"
                        z3="1.53019619"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.99866736"
                        y3="0.29781893"
                        z3="0.18355641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.26691337"
                        y3="2.86644911"
                        z3="-0.46566386"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.06286974"
                        y3="4.02154803"
                        z3="-0.54397537"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.96024832"
                        y3="1.3269253"
                        z3="-1.17139353"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.00074668"
                        y3="1.65277454"
                        z3="0.61592574"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.71438638"
                        y3="1.60178955"
                        z3="-0.87262381"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.62699906"
                        y3="1.89581897"
                        z3="0.91992225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.18391919999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003355</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21F6N2O3)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.92003"
                        y3="-0.79106"
                        z3="1.26681"/>
                  <atom elementType="F"
                        id="a2"
                        x3="7.21636"
                        y3="0.45892"
                        z3="-0.12566"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.88784"
                        y3="-1.1863"
                        z3="-0.96646"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.48096"
                        y3="4.43104"
                        z3="0.78144"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.86945"
                        y3="2.82796"
                        z3="-0.04654"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.58832"
                        y3="4.07582"
                        z3="-1.45573"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.21152"
                        y3="-2.09605"
                        z3="0.32335"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.59388"
                        y3="0.1749"
                        z3="-0.00876"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.24196"
                        y3="3.00855"
                        z3="-0.2540"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.78711"
                        y3="-3.90518"
                        z3="-0.95554"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.09864"
                        y3="-1.96506"
                        z3="0.88781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17368"
                        y3="-3.2875"
                        z3="0.2325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16176"
                        y3="-2.26587"
                        z3="0.85787"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.53813"
                        y3="-2.91202"
                        z3="1.14909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.11023"
                        y3="-3.54803"
                        z3="-0.13721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88456"
                        y3="-2.59685"
                        z3="-0.27002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10645"
                        y3="-4.55784"
                        z3="-0.72172"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.28037"
                        y3="-1.28567"
                        z3="0.3950"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.19745"
                        y3="0.14683"
                        z3="0.13723"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.41498"
                        y3="0.88718"
                        z3="-0.07203"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.05615"
                        y3="0.84373"
                        z3="0.08159"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.09094"
                        y3="2.22605"
                        z3="-0.16448"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.35352"
                        y3="2.28697"
                        z3="-0.3109"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.12214"
                        y3="2.94551"
                        z3="-0.3558"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.87114"
                        y3="0.88104"
                        z3="-0.1644"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.53415"
                        y3="2.35678"
                        z3="-0.08281"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.9620"
                        y3="-0.17785"
                        z3="0.00481"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.60284"
                        y3="3.44354"
                        z3="-0.20591"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.89976"
                        y3="-4.03717"
                        z3="1.02596"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.7497"
                        y3="-1.85115"
                        z3="1.80429"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3037"
                        y3="-1.43377"
                        z3="0.13573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.42425"
                        y3="-3.68942"
                        z3="1.9313"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23103"
                        y3="-2.15169"
                        z3="1.55186"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.13925"
                        y3="-1.80279"
                        z3="-0.99088"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.19387"
                        y3="-3.31007"
                        z3="-0.75348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.06326"
                        y3="-4.06251"
                        z3="0.0806"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.31898"
                        y3="-2.76252"
                        z3="-0.88787"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.01756"
                        y3="-5.42453"
                        z3="-0.02401"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.46626"
                        y3="-4.94281"
                        z3="-1.69127"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.13954"
                        y3="-4.53408"
                        z3="-1.45036"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.70255"
                        y3="-1.30934"
                        z3="1.41623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.2104"
                        y3="-2.72069"
                        z3="1.5302"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.99867"
                        y3="0.29782"
                        z3="0.18356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.26691"
                        y3="2.86645"
                        z3="-0.46566"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.06287"
                        y3="4.02155"
                        z3="-0.54398"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.96025"
                        y3="1.32693"
                        z3="-1.17139"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.00075"
                        y3="1.65278"
                        z3="0.61593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.71439"
                        y3="1.60179"
                        z3="-0.87262"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.6270"
                        y3="1.89582"
                        z3="0.91992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 F 6 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.18391919999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/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-30089.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=000003355-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003355</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">19 19 19 19 19 19 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 1 1 1 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000223 0.000053 0.084880 0.024312</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">-1.338457e-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">2710.2608988756</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.920034"
                                 y3="-0.791064"
                                 z3="1.266805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.216358"
                                 y3="0.458923"
                                 z3="-0.125658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.887839"
                                 y3="-1.186304"
                                 z3="-0.966464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.480962"
                                 y3="4.431039"
                                 z3="0.781443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.869452"
                                 y3="2.827955"
                                 z3="-0.04654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.588322"
                                 y3="4.075816"
                                 z3="-1.455726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.211518"
                                 y3="-2.096054"
                                 z3="0.323347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.593879"
                                 y3="0.174899"
                                 z3="-0.008759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.241964"
                                 y3="3.008552"
                                 z3="-0.253995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.787105"
                                 y3="-3.905184"
                                 z3="-0.955542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.098637"
                                 y3="-1.965058"
                                 z3="0.887811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.173676"
                                 y3="-3.287502"
                                 z3="0.232497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.161765"
                                 y3="-2.265871"
                                 z3="0.85787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.538128"
                                 y3="-2.912019"
                                 z3="1.149087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.11023"
                                 y3="-3.548033"
                                 z3="-0.137206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.884555"
                                 y3="-2.596847"
                                 z3="-0.270017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.106452"
                                 y3="-4.55784"
                                 z3="-0.721716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.280365"
                                 y3="-1.285667"
                                 z3="0.394996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.197452"
                                 y3="0.146829"
                                 z3="0.137228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.414978"
                                 y3="0.887177"
                                 z3="-0.072028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.056146"
                                 y3="0.843732"
                                 z3="0.081589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.090939"
                                 y3="2.226052"
                                 z3="-0.164482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.353516"
                                 y3="2.286972"
                                 z3="-0.310901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.122139"
                                 y3="2.945511"
                                 z3="-0.355796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.871136"
                                 y3="0.881044"
                                 z3="-0.1644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.53415"
                                 y3="2.356779"
                                 z3="-0.082805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.961996"
                                 y3="-0.177854"
                                 z3="0.00481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.602836"
                                 y3="3.443541"
                                 z3="-0.205911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.899756"
                                 y3="-4.037174"
                                 z3="1.025962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.749703"
                                 y3="-1.85115"
                                 z3="1.804294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.303704"
                                 y3="-1.433766"
                                 z3="0.135731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.424254"
                                 y3="-3.689421"
                                 z3="1.931302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.231033"
                                 y3="-2.151693"
                                 z3="1.551859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.139247"
                                 y3="-1.802791"
                                 z3="-0.990879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.193871"
                                 y3="-3.310073"
                                 z3="-0.753478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.063258"
                                 y3="-4.062509"
                                 z3="0.080603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.318982"
                                 y3="-2.762518"
                                 z3="-0.887865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.017562"
                                 y3="-5.424525"
                                 z3="-0.024009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.466255"
                                 y3="-4.942809"
                                 z3="-1.691274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.139543"
                                 y3="-4.534084"
                                 z3="-1.450361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.702546"
                                 y3="-1.309345"
                                 z3="1.416233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.210396"
                                 y3="-2.720688"
                                 z3="1.530196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.998667"
                                 y3="0.297819"
                                 z3="0.183556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.266913"
                                 y3="2.866449"
                                 z3="-0.465664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.06287"
                                 y3="4.021548"
                                 z3="-0.543975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.960248"
                                 y3="1.326925"
                                 z3="-1.171394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.000747"
                                 y3="1.652775"
                                 z3="0.615926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.714386"
                                 y3="1.60179"
                                 z3="-0.872624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.626999"
                                 y3="1.895819"
                                 z3="0.919922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 F 6 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.18391919999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.276374 0.000000 2.268202 2.275673 0.000000 10.764974 11.446973 11.062737 0.000000 11.455792 12.316062 11.518674 2.276695 0.000000 11.023045 11.471360 10.850203 2.267738 2.276896 0.000000 4.043044 5.637192 4.000824 8.672781 8.632660 8.654203 0.000000 2.823322 3.635476 2.834136 8.294126 8.869504 8.300294 2.679262 0.000000 8.248887 8.835173 8.302922 2.847580 3.637901 2.844047 6.190062 5.610268 0.000000 9.510565 10.945474 9.091044 8.543487 7.106167 8.036697 5.467608 7.632852 7.118945 0.000000 6.143802 7.772513 6.315274 7.236124 6.826907 7.359499 2.381721 4.360955 5.229504 3.793402 0.000000 8.532886 10.116161 8.416684 7.847688 6.689087 7.685686 4.545077 6.731353 6.383186 1.472842 2.546386 0.000000 9.209851 10.774844 9.294568 6.704948 5.448047 6.763998 5.402474 7.235132 5.722012 2.473091 3.078009 1.552785 0.000000 10.671713 12.294558 10.777497 7.427871 5.872529 7.517780 6.848749 8.774919 6.920007 2.912374 4.546876 2.563544 1.548125 0.000000 11.455953 12.961505 11.279315 8.195366 6.381177 7.885288 7.478526 9.467747 7.613536 2.488803 5.354674 2.971179 2.535869 1.544786 0.000000 7.205908 8.659293 6.952697 7.565585 6.734822 7.296622 3.191950 5.273254 5.616805 2.408607 1.535379 1.546402 2.562686 3.932148 4.333442 0.000000 10.893725 12.398759 10.550498 9.135134 7.455736 8.680279 6.860706 9.066544 8.103971 1.490406 5.037428 2.501980 2.939498 2.528829 1.539134 3.798703 0.000000 4.746705 6.208920 4.805441 7.449853 7.411956 7.474944 1.236490 2.765614 5.022315 5.022961 1.614337 3.995516 4.572480 6.088393 6.800091 2.616928 6.400934 0.000000 4.945540 6.032723 4.999511 6.376286 6.635475 6.393596 2.468500 2.401034 3.780643 5.787024 2.589071 4.813337 5.034205 6.578548 7.315338 3.468193 7.141645 1.457863 0.000000 4.110278 4.820739 4.142475 6.931773 7.538580 6.936977 3.016187 1.378822 4.231615 7.128042 3.921071 6.210992 6.473522 8.016901 8.735221 4.802556 8.520525 2.495337 1.440234 0.000000 6.308092 7.285626 6.367921 5.008785 5.207828 5.028516 3.720630 3.711897 2.491029 5.575480 2.922516 4.644761 4.462859 5.944189 6.699197 3.556328 6.799063 2.533540 1.435367 2.476275 0.000000 6.876290 7.518034 6.930594 4.153191 4.817716 4.161806 4.921370 4.220114 1.394696 6.744416 4.321202 5.907171 5.536474 6.921180 7.650757 4.888897 7.902914 3.811254 2.464579 2.842667 1.404482 0.000000 4.968250 5.198395 4.998485 6.311210 7.248022 6.309994 4.430954 2.467923 3.667614 8.073682 5.052695 7.201771 7.246567 8.755331 9.475492 5.859903 9.420797 3.796537 2.473361 1.421360 2.836100 2.449594 0.000000 6.294015 6.586015 6.336932 4.968767 6.000718 4.967482 5.202438 3.729105 2.367133 7.910367 5.210618 7.075234 6.854438 8.283354 9.003128 5.895075 9.152723 4.300185 2.842774 2.447181 2.448905 1.423299 1.397132 0.000000 2.438130 2.383223 2.439451 9.124397 9.933952 9.134359 4.021763 1.467736 6.473354 9.065459 5.822893 8.195345 8.687670 10.229703 10.919942 6.725687 10.511382 4.230981 3.758458 2.457902 4.933560 5.141132 2.887301 4.284114 0.000000 9.121600 9.933584 9.179553 2.438428 2.382637 2.439524 6.520280 6.505292 1.457346 6.327546 5.054908 5.664562 4.758956 5.770071 6.442511 5.224426 7.119852 5.295869 4.342482 5.162724 2.908065 2.448069 4.893483 3.713432 7.551338 0.000000 1.403716 1.412774 1.402086 10.536342 11.240898 10.556299 4.224576 2.394284 7.881447 9.558349 6.380052 8.712687 9.398433 10.910437 11.574647 7.266520 11.003898 4.826714 4.777430 3.704259 6.104717 6.515017 4.381343 5.771452 1.529664 8.866597 0.000000 10.525485 11.223607 10.587106 1.401739 1.417272 1.400721 8.048226 7.906680 2.401092 7.431764 6.536710 6.895045 5.824393 6.565359 7.152556 6.624156 8.033790 6.824379 5.833423 6.539649 4.406889 3.717179 6.068509 4.753513 8.853040 1.529149 10.229610 0.000000 8.470204 10.229597 8.529001 8.618041 7.556411 8.650470 4.600455 6.999445 7.191191 2.175125 2.748960 1.125445 2.181384 2.870913 3.449545 2.187404 2.862687 4.252303 5.280949 6.638655 5.302262 6.626988 7.737722 7.732981 8.452858 6.520311 8.817270 7.770398 0.000000 8.750829 10.410741 9.095397 6.406783 5.460123 6.816153 5.183329 6.901671 5.488764 3.440516 2.807324 2.205779 1.112433 2.180184 3.495844 2.887492 3.943053 4.306662 4.727691 6.139458 4.181549 5.250589 6.902242 6.531853 8.331736 4.616738 9.051617 5.727348 2.471217 0.000000 9.315027 10.692161 9.260698 5.902906 4.543903 5.741884 5.558012 7.084161 4.912927 2.750574 3.334719 2.173169 1.110869 2.176218 2.794308 2.714714 3.337583 4.593783 4.770607 6.175214 3.966934 4.879165 6.785832 6.245619 8.501555 3.874042 9.351345 4.898400 3.088902 1.806994 0.000000 10.763193 12.527717 11.000087 8.255534 6.825412 8.512911 7.011263 9.109734 7.730804 3.325760 4.772134 2.848259 2.184635 1.108685 2.183868 4.309175 2.809565 6.378162 7.038401 8.469573 6.561348 7.626451 9.310366 8.945145 10.568131 6.647229 11.131786 7.491432 2.704378 2.489878 3.093168 0.000000 11.237387 12.828364 11.441295 6.854827 5.242377 7.108160 7.543468 9.258922 6.767711 3.915939 5.178540 3.518268 2.185527 1.104734 2.194835 4.733843 3.496194 6.669830 6.972073 8.386491 6.157412 6.966423 8.983151 8.365610 10.686293 5.501965 11.470540 6.086660 3.863808 2.512180 2.497085 1.777492 0.000000 7.480252 8.699431 7.054119 6.890964 6.020798 6.385301 3.611207 5.222863 4.868529 2.671468 2.153759 2.184275 2.779010 4.166801 4.420784 1.102286 4.057961 2.835946 3.245583 4.551124 3.054076 4.244226 5.421063 5.297506 6.634059 4.480220 7.352514 5.848884 3.104592 3.226283 2.467854 4.784327 4.830110 0.000000 6.914245 8.337325 6.445382 8.549021 7.748303 8.158848 2.901601 5.200643 6.424407 2.668305 2.124139 2.211851 3.534854 4.759282 4.960545 1.104296 4.106851 2.755101 3.831359 4.988725 4.239151 5.568320 6.165385 6.404870 6.600513 6.167651 6.948417 7.584997 2.570044 3.899094 3.739289 5.024748 5.659454 1.794991 0.000000 12.478330 14.029757 12.336840 8.905043 6.994271 8.643954 8.508689 10.546275 8.564855 3.439699 6.373977 3.968949 3.500102 2.188905 1.104712 5.393521 2.172132 7.857385 8.392833 9.818512 7.756068 8.676097 10.550416 10.046528 12.002488 7.327248 12.637366 7.904211 4.269554 4.340607 3.811623 2.500123 2.551159 5.522706 5.975915 0.000000 11.612266 12.965084 11.317397 7.610005 5.671269 7.076755 7.656346 9.425515 7.094302 2.778609 5.571442 3.379907 2.819190 2.186609 1.106391 4.480327 2.172790 6.883183 7.209648 8.590693 6.453086 7.262338 9.203122 8.622803 10.846080 5.883079 11.607662 6.474982 4.120508 3.831384 2.621960 3.099579 2.516564 4.289740 5.156029 1.783775 0.000000 11.040425 12.681729 10.815161 9.902971 8.296364 9.617200 7.071125 9.449223 8.881082 2.165681 5.306345 2.834180 3.389276 2.821317 2.174387 4.227531 1.116172 6.736003 7.632978 9.012073 7.415862 8.600548 10.007004 9.827722 10.899030 7.921658 11.274749 8.879622 2.740855 4.209414 4.057249 2.645605 3.829791 4.726150 4.429858 2.459858 3.086458 0.000000 11.569884 12.965852 11.038294 9.744442 7.953143 9.064317 7.533616 9.694718 8.699768 2.106540 5.881732 3.420066 3.919927 3.492410 2.185230 4.511328 1.103495 7.123963 7.831054 9.163081 7.488402 8.536220 10.034164 9.759059 11.110152 7.720375 11.590078 8.560529 3.845837 4.972314 4.123452 3.833510 4.346622 4.628093 4.668892 2.542616 2.475132 1.792526 0.000000 9.292469 10.687275 8.710950 9.335619 7.976386 8.730943 5.293559 7.558099 7.689493 1.029416 4.028925 2.094551 3.393768 3.891200 3.394356 2.592507 2.097670 5.064911 5.963801 7.213427 5.967271 7.179812 8.246984 8.232921 8.951365 7.036328 9.312851 8.205631 2.537044 4.261832 3.671911 4.167614 4.924066 2.944771 2.401976 4.238133 3.682890 2.520778 2.374591 0.000000 6.644510 8.259131 7.008963 6.408944 6.051451 6.750986 3.210153 4.763701 4.660994 4.087675 1.036289 2.734696 2.697122 4.165528 5.181947 2.129373 5.168184 2.230565 2.714091 4.093725 2.614354 3.920683 5.025535 4.957153 6.193717 4.363754 6.905687 5.799393 3.004442 2.152904 2.901928 4.447603 4.608160 2.495673 2.994880 6.172605 5.360230 5.477074 6.084749 4.547666 0.000000 6.032644 7.869897 6.389132 8.082942 7.686247 8.338972 2.418913 4.711769 6.173887 4.070250 1.038815 2.772923 3.468480 4.767634 5.636824 2.110692 5.203980 2.119622 3.337258 4.521503 3.856760 5.237650 5.749718 6.041031 6.129162 5.992910 6.470990 7.453357 2.537741 3.097323 3.993695 4.751769 5.471140 3.003313 2.392901 6.577274 6.035130 5.253753 6.098094 4.206464 1.684737 0.000000 7.087138 8.222421 7.137866 4.858268 4.630066 4.864856 4.006926 4.598214 2.756577 4.707578 2.535082 3.773270 3.421432 4.874740 5.639008 2.932208 5.835689 2.783186 2.201791 3.473563 1.093967 2.159440 3.929166 3.434966 5.908960 2.582242 6.979187 4.102310 4.507080 3.211072 2.883378 5.539616 5.077921 2.410731 3.813478 6.683797 5.401734 6.473178 6.557693 5.226717 2.046987 3.519468 0.000000 4.839205 4.637877 4.852305 7.038255 8.147244 7.031148 5.134475 2.749565 4.516079 9.096490 6.041712 8.243698 8.331888 9.844632 10.556040 6.864442 10.466716 4.682646 3.470228 2.190493 3.928561 3.431616 1.092721 2.149041 2.570238 5.835981 4.092994 6.898837 8.750967 7.975470 7.875693 10.386478 10.073095 6.441421 7.085851 11.634473 10.275267 11.045311 11.058414 9.217770 6.060973 6.673968 5.021406 0.000000 7.073344 7.122689 7.112000 4.750876 6.071618 4.740023 6.284640 4.635641 2.534267 8.821835 6.264069 8.031211 7.703528 9.072595 9.776051 6.904395 10.017953 5.394025 3.936445 3.446043 3.426666 2.167740 2.174591 1.093974 4.950730 3.990324 6.475923 4.713512 8.728394 7.385030 7.020642 9.782360 9.061713 6.242753 7.441502 10.794618 9.320399 10.738224 10.594679 9.180186 5.947901 7.105395 4.318031 2.489617 0.000000 3.369255 2.633823 2.686772 9.203430 10.007067 8.984169 4.637516 2.132100 6.491296 9.351098 6.377287 8.611430 9.110060 10.657036 11.236071 7.097196 10.818397 4.777107 4.154967 2.807202 5.193039 5.228460 2.908125 4.244538 1.104893 7.642750 2.156691 8.873479 8.981180 8.854277 8.810386 11.084193 11.107614 6.857955 6.945599 12.334147 11.066458 11.291574 11.333084 9.210661 6.761137 6.800210 6.197065 2.394906 4.779561 0.000000 2.690926 2.623769 3.369163 8.926675 9.961965 9.161603 4.681786 2.133923 6.447196 9.695930 6.258303 8.719272 9.057645 10.588283 11.395063 7.313068 11.104148 4.745998 4.118504 2.783096 5.149003 5.182948 2.875595 4.202262 1.105114 7.599903 2.156076 8.826319 8.953245 8.588317 8.872498 10.913291 10.956243 7.226499 7.313630 12.464479 11.324884 11.481620 11.766436 9.671117 6.476280 6.550613 6.165697 2.376767 4.739550 1.817232 0.000000 9.211738 10.024160 9.043260 3.365743 2.613466 2.687857 6.274466 6.525066 2.128311 5.508078 4.760638 5.041710 4.260699 5.271416 5.727267 4.619520 6.316776 5.089431 4.294088 5.240420 2.924280 2.788125 5.144768 4.097758 7.652529 1.107388 8.900372 2.150790 6.005511 4.369203 3.252488 6.227565 5.128378 3.753161 5.522100 6.648900 5.082454 7.196354 6.824295 6.189764 4.214389 5.745582 2.399906 6.127064 4.497877 7.685364 7.857586 0.000000 8.966127 10.002479 9.249887 2.678763 2.613718 3.364555 6.300968 6.520992 2.129455 6.098740 4.615194 5.248321 4.196366 5.178826 6.076140 4.963478 6.821545 5.066053 4.277616 5.236684 2.901547 2.777874 5.145236 4.096992 7.643792 1.107505 8.883039 2.148302 5.978339 3.851876 3.486979 5.953816 4.854142 4.420892 5.985122 6.929214 5.675823 7.510799 7.547718 6.870190 3.771329 5.453016 2.397354 6.131898 4.502983 7.890726 7.637669 1.818601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21F6N2O3(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
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                                 x3="5.865017"
                                 y3="-1.095708"
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                              </property>
                           </atom>
                           <atom elementType="F"
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                                 y3="0.15355"
                                 z3="-0.149158">
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                           </atom>
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                                 y3="4.554551"
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                                 y3="3.051342"
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                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.428452"
                                 y3="4.299863"
                                 z3="-1.257661">
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                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.097888"
                                 y3="-2.19347"
                                 z3="0.22268">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.578752"
                                 y3="0.02593"
                                 z3="-0.021756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.126846"
                                 y3="3.079357"
                                 z3="-0.116792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.982008"
                                 y3="-3.722881"
                                 z3="-1.100307">
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.20164"
                                 y3="-1.984147"
                                 z3="0.80659">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.336459"
                                 y3="-3.184104"
                                 z3="0.108927">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.275242"
                                 y3="-2.147117"
                                 z3="0.783084">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.677786"
                                 y3="-2.743313"
                                 z3="1.055315">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.283296"
                                 y3="-3.298045"
                                 z3="-0.253117">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.020003"
                                 y3="-2.53063"
                                 z3="-0.371981">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.328135"
                                 y3="-4.325664"
                                 z3="-0.886046">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.204146"
                                 y3="-1.346319"
                                 z3="0.334334">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.184118"
                                 y3="0.098107"
                                 z3="0.137873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.432546"
                                 y3="0.791893"
                                 z3="-0.047497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.037363"
                                 y3="0.851716"
                                 z3="0.119571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.011507"
                                 y3="2.243427"
                                 z3="-0.067625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.43257"
                                 y3="2.201924"
                                 z3="-0.226597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.231623"
                                 y3="2.915798"
                                 z3="-0.235925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.885558"
                                 y3="0.680646"
                                 z3="-0.155379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.446072"
                                 y3="2.478912"
                                 z3="0.034757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.928805"
                                 y3="-0.431876"
                                 z3="-0.037896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.465723"
                                 y3="3.616301"
                                 z3="-0.035625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.092813"
                                 y3="-3.978248"
                                 z3="0.868268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.840966"
                                 y3="-1.791706"
                                 z3="1.743602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.383051"
                                 y3="-1.279587"
                                 z3="0.097666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.595311"
                                 y3="-3.557551"
                                 z3="1.803242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.334311"
                                 y3="-1.970781"
                                 z3="1.494185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.242144"
                                 y3="-1.696125"
                                 z3="-1.057028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.363946"
                                 y3="-3.252622"
                                 z3="-0.889462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.257375"
                                 y3="-3.778493"
                                 z3="-0.051304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.460054"
                                 y3="-2.472838"
                                 z3="-0.968582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.274971"
                                 y3="-5.224315"
                                 z3="-0.226168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.708977"
                                 y3="-4.652716"
                                 z3="-1.868746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.365317"
                                 y3="-4.358309"
                                 z3="-1.625302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.77338"
                                 y3="-1.325322"
                                 z3="1.366018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.07616"
                                 y3="-2.779375"
                                 z3="1.414517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.002853"
                                 y3="0.344349"
                                 z3="0.204253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.370234"
                                 y3="2.746329"
                                 z3="-0.362426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.219612"
                                 y3="4.000431"
                                 z3="-0.378076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.990092"
                                 y3="1.164532"
                                 z3="-1.143162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.052875"
                                 y3="1.411993"
                                 z3="0.656047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.663257"
                                 y3="1.766927"
                                 z3="-0.78513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.555031"
                                 y3="1.980323"
                                 z3="1.017663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 F 6 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.18391919999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,24,23,17,21,16,26,25,12,22,19,20,18,28,27,4,5,6,1,2,3,10,11,7,9,8/E:(18,19,20)(21,22,23)/CRV:4.3,5.3,7.3,12.3,13.3,14.3,15.3,25.4,26.1/rA:49FFFFFFO1OONN4CCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s13;s14;s11s12;s10s15;s7s11;s18;s8s19;s19;s9s21;s20;s22s23;s8;s9;s1s2s3s25;s4s5s6s26;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s10;s11;s11;s21;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1679557 0.0818057 0.0573446</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= 114177 LenC2= 16842 LenP2D= 50553.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 322 RedAO= T EigKep= 4.01D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 297 297 299 299 299 MxSgAt= 49 MxSgA2= 49.</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">-1592.07572796352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.16281663524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087088671726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.31787595472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155059319480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.48446543032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.833410524400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.44987923714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.965413806814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1591.08808493883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.361794298302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.49536668736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.407281748530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.52062998896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025263301595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58149307899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060863090031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58256002616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001066947167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58311234206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552315904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58316310697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050764906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58316784280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004735835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310233867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065504131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310789263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005553957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310569350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002199129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310834968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002656184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310843822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310844162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310844188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310844178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1592.58310844190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1592.58310844</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.585468010059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.138267475802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.249955458425e+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=      334096 IEndB=      334096 NGot=   939524096 MDV=   939310647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939310647 LenY=   939206522</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523280 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= 630000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.91D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.85D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.05D+00 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 7.94D-04 2.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.42D-07 3.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.17D-11 2.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.90D-15 6.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 708 with 150 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 231.84 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">300.737 22.296 254.147 -2.074 -2.432 140.644</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.962 8.882 505.675 -4.708 -20.467 246.412</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">PT7513.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T17:35:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-24.40922 -24.40776 -24.40770 -24.40534 -24.40436 -24.40406 -18.95785 -18.94845 -18.93963 -14.26787 -14.10758 -10.26314 -10.25987 -10.19484 -10.14108 -10.12625 -10.11937 -10.11721 -10.10776 -10.09972 -10.08313 -10.07986 -10.07161 -10.06894 -10.03330 -10.02596 -10.00782 -9.99444 -1.29680 -1.29335 -1.21956 -1.21871 -1.21565 -1.21551 -1.15574 -1.14061 -1.13180 -1.06281 -0.95900 -0.94909 -0.88251 -0.86462 -0.85161 -0.84310 -0.83052 -0.81186 -0.77453 -0.76387 -0.73947 -0.71261 -0.70736 -0.70363 -0.68743 -0.68487 -0.67924 -0.65096 -0.64653 -0.63079 -0.62782 -0.62770 -0.62053 -0.61674 -0.61126 -0.60243 -0.60025 -0.59923 -0.58366 -0.57045 -0.56818 -0.56542 -0.56089 -0.54701 -0.53711 -0.53233 -0.52777 -0.52062 -0.51447 -0.49921 -0.49594 -0.49142 -0.49121 -0.48945 -0.48775 -0.48739 -0.48479 -0.47732 -0.46925 -0.46365 -0.45970 -0.45952 -0.45862 -0.45841 -0.45705 -0.45421 -0.44653 -0.44273 -0.43933 -0.43764 -0.42925 -0.40962 -0.40016 -0.39742 -0.39701 -0.39467 -0.38979 -0.34104 -0.29677</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.26256 -0.18710 -0.16430 -0.14733 -0.12742 -0.11857 -0.10945 -0.10587 -0.08713 -0.06790 -0.06040 -0.05777 -0.05658 -0.05526 -0.05088 -0.04856 -0.03953 -0.03293 -0.03112 -0.03039 -0.01906 -0.01388 -0.01112 -0.00479 0.00257 0.00477 0.00690 0.00784 0.02144 0.02792 0.03088 0.03511 0.04247 0.04460 0.04765 0.05466 0.06081 0.06221 0.06440 0.07251 0.07292 0.08834 0.08907 0.09853 0.10141 0.10584 0.10928 0.11449 0.11670 0.12514 0.13363 0.13842 0.14159 0.14398 0.15569 0.15748 0.16258 0.16948 0.17189 0.17495 0.18224 0.18300 0.18739 0.19536 0.19965 0.20641 0.20656 0.21188 0.21487 0.22098 0.22766 0.23363 0.23734 0.24210 0.24886 0.25223 0.25592 0.25836 0.26670 0.26856 0.28399 0.28627 0.29337 0.29452 0.30868 0.31006 0.31648 0.32347 0.33157 0.34018 0.34976 0.36001 0.37202 0.37398 0.38120 0.39251 0.39958 0.41058 0.42528 0.43918 0.46163 0.47559 0.48821 0.50189 0.51060 0.52537 0.54021 0.55535 0.59261 0.60114 0.61339 0.61958 0.63517 0.64222 0.64495 0.65092 0.66302 0.66568 0.67371 0.67691 0.68472 0.68788 0.69469 0.70047 0.73323 0.74239 0.75223 0.75944 0.76611 0.78415 0.79420 0.80587 0.80817 0.81841 0.82907 0.83525 0.84154 0.85377 0.85869 0.86386 0.87101 0.87749 0.88826 0.90340 0.90436 0.91668 0.92831 0.93959 0.95942 0.96204 0.96923 0.97641 0.98398 0.98846 0.99046 0.99733 1.00766 1.01155 1.01685 1.02775 1.03509 1.03874 1.05972 1.06343 1.06834 1.07371 1.08635 1.08936 1.09557 1.10797 1.15021 1.18978 1.21154 1.26001 1.32221 1.32736 1.34057 1.44592 1.53550 1.63454 1.68025 1.68498 1.69598 1.77238 1.78782 2.07230 2.07831 22.12092 22.18913 22.19667 22.33382 22.34752 22.39037 22.39282 22.41560 22.42586 22.44848 22.47771 22.49764 22.52170 22.54481 22.55830 22.56446 22.62744 31.24693 31.39546 41.36193 41.40043 41.42629 52.79819 52.80128 52.82528 52.83344 52.94810 52.95134</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F O O O N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.139330 -0.145330 -0.135889 -0.134519 -0.154045 -0.133287 -0.078348 -0.218450 -0.233512 -0.334468 -0.568594 -0.040891 -0.377257 -0.422094 -0.357238 -0.448140 -0.424620 0.093727 0.282558 0.236234 -0.437296 0.317352 -0.297472 -0.344682 -0.341695 -0.336381 0.392188 0.388377 0.210576 0.159822 0.199070 0.211388 0.242895 0.284491 0.290501 0.225906 0.216972 0.201739 0.242233 0.275758 0.385368 0.406819 0.227453 0.279509 0.294353 0.271626 0.268801 0.251657 0.246166</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">F F F F F F O O O N N 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">-0.139330 -0.145330 -0.135889 -0.134519 -0.154045 -0.133287 -0.078348 -0.218450 -0.233512 -0.058710 0.223593 0.169685 -0.018365 0.032189 0.085640 0.126851 0.019352 0.093727 0.282558 0.236234 -0.209843 0.317352 -0.017963 -0.050329 0.198732 0.161441 0.392188 0.388377</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.00859029e+00 -1.76260882e+00 7.70601114e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.00736939e+02 2.22958410e+01 2.54146971e+02 -2.07385258e+00 -2.43246858e+00 1.40644364e+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"
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10,25H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
