<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.77419"
                        y3="-0.35357"
                        z3="0.61973"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.95761"
                        y3="0.3888"
                        z3="2.41775"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.43903"
                        y3="1.71698"
                        z3="0.84416"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.33437"
                        y3="1.07409"
                        z3="-0.26024"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.74969"
                        y3="1.46018"
                        z3="0.35499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.61467"
                        y3="1.43163"
                        z3="-0.87086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.55541"
                        y3="0.09495"
                        z3="-0.98223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.36922"
                        y3="2.04169"
                        z3="0.33089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.85241"
                        y3="0.19886"
                        z3="-0.42581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14383"
                        y3="-1.28508"
                        z3="-0.75853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37122"
                        y3="2.4254"
                        z3="-1.99856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83517"
                        y3="-0.69768"
                        z3="-0.87126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.18407"
                        y3="1.18985"
                        z3="0.50784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2731"
                        y3="-2.17918"
                        z3="-1.82919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.55809"
                        y3="-1.6646"
                        z3="0.52563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.76138"
                        y3="0.14303"
                        z3="1.05922"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.70944"
                        y3="2.40197"
                        z3="1.00452"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.47064"
                        y3="0.39064"
                        z3="0.54295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.14194"
                        y3="-0.60337"
                        z3="-0.38864"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.48871"
                        y3="1.28708"
                        z3="0.99267"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.81337"
                        y3="-3.45052"
                        z3="-1.61195"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.0992"
                        y3="-2.93486"
                        z3="0.73763"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.22624"
                        y3="-3.82942"
                        z3="-0.33063"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.86629"
                        y3="0.52264"
                        z3="1.08197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.10538"
                        y3="0.5060"
                        z3="-1.24536"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.5502"
                        y3="0.37077"
                        z3="-2.06482"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.78343"
                        y3="1.85088"
                        z3="1.25954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.42282"
                        y3="3.14529"
                        z3="0.23008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.31741"
                        y3="2.86312"
                        z3="-2.34199"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.71666"
                        y3="3.24471"
                        z3="-1.67634"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8956"
                        y3="1.95437"
                        z3="-2.86489"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57961"
                        y3="-1.47903"
                        z3="-1.58745"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4097"
                        y3="1.88336"
                        z3="0.85064"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9582"
                        y3="-1.89109"
                        z3="-2.83023"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.4552"
                        y3="-0.95586"
                        z3="1.34925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.02746"
                        y3="-0.53237"
                        z3="0.58693"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.53737"
                        y3="0.19062"
                        z3="2.13452"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.75427"
                        y3="-0.31656"
                        z3="0.93032"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.71807"
                        y3="1.95827"
                        z3="0.97623"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.47628"
                        y3="2.65782"
                        z3="2.04809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.75263"
                        y3="3.33271"
                        z3="0.41648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.89255"
                        y3="-1.31071"
                        z3="-0.7451"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.73679"
                        y3="2.06227"
                        z3="1.72027"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.91372"
                        y3="-4.14607"
                        z3="-2.44359"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4182"
                        y3="-3.23018"
                        z3="1.73582"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.64592"
                        y3="-4.82001"
                        z3="-0.16443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/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-24127.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=000200559.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 24 24 6 7 8 16 17 8 11 25 9 10 26 27 28 12 13 14 15 29 30 31 19 32 20 33 21 34 22 35 36 37 38 39 40 41 19 20 24 42 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3438 1.3456 1.3457 1.4628 1.4446 1.4982 1.4936 1.4933 1.5446 1.5227 1.1126 1.5174 1.5168 1.1172 1.1144 1.1095 1.4029 1.4013 1.4009 1.4017 1.0976 1.0971 1.0948 1.3962 1.0903 1.3952 1.0946 1.3984 1.0882 1.3969 1.0914 1.1036 1.0994 1.1017 1.1023 1.0995 1.1018 1.4014 1.4036 1.5019 1.0912 1.0917 1.3985 1.0888 1.3991 1.0887 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 8 8 16 4 4 4 8 8 11 4 4 4 9 9 10 5 5 5 6 6 27 7 7 12 7 7 14 6 6 6 29 29 30 9 9 19 9 9 20 10 10 21 10 10 22 5 5 5 36 36 37 5 5 5 39 39 40 19 19 20 12 12 18 13 13 18 14 14 23 15 15 23 21 21 22 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 16 17 17 8 11 25 11 25 25 9 10 26 10 26 26 6 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 24 24 18 42 42 18 43 43 23 44 44 23 45 45 22 46 46 2 3 18 3 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.4039 110.9212 110.7574 110.2457 101.4973 109.1914 108.8558 113.3623 112.0267 111.3588 105.7009 109.499 108.6318 111.602 109.5183 111.6751 108.0198 113.8591 110.0619 108.9009 110.2297 105.749 119.3249 120.8198 119.8475 120.2495 119.7426 120.0079 110.7423 111.4252 112.0059 107.9633 107.3658 107.1286 120.1804 120.1565 119.6593 120.1401 119.2927 120.5673 119.814 120.4894 119.6964 119.9827 119.1871 120.8298 109.4338 114.922 108.6489 108.033 107.0965 108.4289 108.8481 115.0435 109.0149 108.1843 106.8864 108.5614 120.1268 121.2553 118.6179 119.8156 119.1486 121.0357 119.8893 119.575 120.5357 120.1806 119.8506 119.9688 120.0467 119.953 119.9998 119.9679 120.0162 120.0159 103.3432 103.3182 116.5561 103.5809 114.2418 114.2083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">7 7 7 6 6 6 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 4 4 4 11 11 11 25 25 25 4 4 4 8 8 8 25 25 25 4 4 10 10 26 26 4 4 9 9 26 26 7 7 13 13 7 7 12 12 7 7 15 15 7 7 14 14 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 20 20 24 24 19 19 24 24 19 19 19 20 20 20 14 14 44 44 15 15 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">6 6 6 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">8 11 25 9 10 26 6 27 28 6 27 28 36 37 38 36 37 38 39 40 41 39 40 41 5 27 28 5 27 28 5 27 28 29 30 31 29 30 31 29 30 31 12 13 12 13 12 13 14 15 14 15 14 15 19 32 19 32 20 33 20 33 21 34 21 34 22 35 22 35 18 42 18 42 18 43 18 43 23 44 23 44 23 45 23 45 12 42 12 42 13 43 13 43 1 2 3 1 2 3 22 46 22 46 21 46 21 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-160.5166 79.5314 -42.2297 -163.1541 76.4991 -45.7006 -84.3075 36.7802 155.3009 152.9354 -85.977 32.5438 55.3404 -66.3891 171.9617 178.3933 56.6638 -64.9855 -178.1923 60.2422 -61.9423 58.6592 -62.9063 174.9092 133.6512 9.5278 -106.0624 -109.3948 126.4819 10.8916 17.6707 -106.4526 137.9572 168.7074 48.5171 -71.4716 56.3582 -63.832 176.1792 -71.0569 168.7529 48.7642 -175.8213 5.1968 -56.8593 124.1587 67.3229 -111.6591 -137.1184 42.9244 106.2034 -73.7538 -16.7574 163.2854 -178.8827 1.8285 0.1093 -179.1796 178.8829 -1.1416 -0.0937 179.8818 -179.8222 0.3215 0.135 -179.7214 179.9235 -0.3039 -0.0338 179.7388 0.0195 -179.8811 179.3119 -0.5887 -0.0503 179.9657 179.9745 -0.0095 -0.1112 179.9746 179.7463 -0.1679 -0.0915 -179.826 -179.8603 0.4052 -0.1641 179.7346 179.9155 -0.1858 0.1797 -179.8365 -179.8978 0.086 -0.3183 120.2132 -120.7871 179.76 -59.7084 59.2913 -0.0139 179.9641 179.9003 -0.1218 0.1155 -179.8625 179.8499 -0.1281</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">247</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 14858 LenP2D= 46164.</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= 284 RedAO= T EigKep= 6.21D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 53 out of a maximum of 247</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="132">0.00065 0.00142 0.00195 0.00253 0.00396 0.00469 0.00506 0.00532 0.00737 0.01177 0.01436 0.01467 0.01518 0.01791 0.01879 0.02045 0.02076 0.02081 0.02094 0.02099 0.02104 0.02105 0.02109 0.02112 0.02116 0.02122 0.02135 0.02168 0.02465 0.04341 0.04594 0.05217 0.05303 0.05510 0.05839 0.05916 0.06705 0.06839 0.06865 0.07122 0.07282 0.07751 0.08536 0.09189 0.10954 0.11760 0.12616 0.14969 0.15292 0.15610 0.15917 0.15934 0.15979 0.15988 0.16000 0.16000 0.16001 0.16008 0.16015 0.16020 0.16064 0.16081 0.16112 0.16275 0.16380 0.17604 0.17968 0.19152 0.19596 0.20159 0.20234 0.21673 0.21855 0.21993 0.22036 0.22347 0.23147 0.23532 0.23789 0.24084 0.24984 0.25457 0.25897 0.26699 0.29850 0.30166 0.30808 0.31459 0.32048 0.32403 0.32530 0.32909 0.33077 0.33212 0.33434 0.33461 0.33510 0.33559 0.33704 0.33878 0.34081 0.34114 0.34197 0.34361 0.34581 0.34647 0.34846 0.34849 0.34957 0.34965 0.34985 0.35019 0.35815 0.36740 0.38274 0.40204 0.41039 0.41281 0.41740 0.41846 0.43231 0.44923 0.45474 0.45773 0.45867 0.46160 0.46268 0.47585 0.50559 0.51213 0.53745 0.65443</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.75052095D-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">0.00122815 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="237">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</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">0.000087 0.000015 0.004541 0.001228</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">-1.381460e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 24 24 6 7 8 16 17 8 11 25 9 10 26 27 28 12 13 14 15 29 30 31 19 32 20 33 21 34 22 35 36 37 38 39 40 41 19 20 24 42 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.418 1.4168 1.429 1.4857 1.4729 1.4814 1.4779 1.4773 1.5447 1.5358 1.1096 1.5323 1.5308 1.1136 1.1178 1.1063 1.4183 1.4156 1.415 1.4184 1.1047 1.1056 1.105 1.4076 1.0954 1.4099 1.092 1.4149 1.0978 1.4106 1.096 1.1036 1.1198 1.1047 1.1052 1.1197 1.1043 1.4154 1.4136 1.4989 1.0944 1.0945 1.4129 1.0957 1.4167 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 8 8 16 4 4 4 8 8 11 4 4 4 9 9 10 5 5 5 6 6 27 7 7 12 7 7 14 6 6 6 29 29 30 9 9 19 9 9 20 10 10 21 10 10 22 5 5 5 36 36 37 5 5 5 39 39 40 19 19 20 12 12 18 13 13 18 14 14 23 15 15 23 21 21 22 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 16 17 17 8 11 25 11 25 25 9 10 26 10 26 26 6 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 24 24 18 42 42 18 43 43 23 44 44 23 45 45 22 46 46 2 3 18 3 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.217 113.0484 112.7932 111.708 103.7217 112.5007 108.421 112.2192 109.7438 110.0116 106.7455 111.8059 109.2635 113.2518 107.5868 108.0606 112.2239 112.5147 108.572 108.1691 107.9828 107.1632 119.7753 121.0732 119.1208 120.6979 120.1252 119.1731 108.1709 110.2859 112.653 108.6284 108.3016 108.7072 120.734 119.7388 119.522 120.4902 118.7016 120.8069 120.5896 119.6082 119.8021 120.3889 119.1338 120.4766 110.5455 112.9111 109.5452 107.8637 107.7137 108.0949 109.517 113.5329 109.8043 107.7634 107.9892 108.0688 120.1444 119.7649 120.0534 119.6339 120.3152 120.0442 119.8748 120.2161 119.9073 119.9363 119.9892 120.0741 120.1695 119.9288 119.9013 119.7414 120.1245 120.134 106.5975 105.2825 112.9574 105.3937 113.0056 112.9403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">7 7 7 6 6 6 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 4 4 4 11 11 11 25 25 25 4 4 4 8 8 8 25 25 25 4 4 10 10 26 26 4 4 9 9 26 26 7 7 13 13 7 7 12 12 7 7 15 15 7 7 14 14 9 9 32 32 9 9 33 33 10 10 34 34 10 10 35 35 20 20 24 24 19 19 24 24 19 19 19 20 20 20 14 14 44 44 15 15 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 6 6 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">8 11 25 9 10 26 6 27 28 6 27 28 36 37 38 36 37 38 39 40 41 39 40 41 5 27 28 5 27 28 5 27 28 29 30 31 29 30 31 29 30 31 12 13 12 13 12 13 14 15 14 15 14 15 19 32 19 32 20 33 20 33 21 34 21 34 22 35 22 35 18 42 18 42 18 43 18 43 23 44 23 44 23 45 23 45 12 42 12 42 13 43 13 43 1 2 3 1 2 3 22 46 22 46 21 46 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-169.7577 68.7436 -53.1522 -173.1987 62.4404 -57.1333 -77.3592 44.917 163.3587 154.7031 -83.0207 35.4211 56.3288 -64.6053 174.8738 -175.1697 63.8962 -56.6247 -174.8514 64.657 -56.4332 56.5118 -63.9798 174.93 172.5977 47.8861 -67.7756 -65.7153 169.573 53.9113 56.9247 -67.7869 176.5514 167.2604 48.5915 -73.0626 50.7378 -67.9311 170.4148 -71.7507 169.5805 47.9264 -169.586 12.4468 -46.1171 135.9156 73.2342 -104.733 -122.0129 57.2733 117.3455 -63.3683 -1.7334 177.5527 -177.5278 3.3062 0.4792 -178.6868 177.8112 -2.5952 -0.1691 179.4245 179.6853 -0.1956 0.3924 -179.4885 -179.4653 0.2375 -0.1682 179.5345 -0.4593 -179.5169 178.7085 -0.3491 -0.1559 179.3544 -179.7409 -0.2306 -0.3042 179.928 179.5764 -0.1914 -0.1435 -179.9186 -179.8422 0.3828 0.1276 179.1878 177.9074 -3.0325 0.178 -179.3339 -177.5953 2.8929 32.1288 153.2517 -87.2196 -150.0895 -28.9665 90.5622 -0.0113 -179.9637 179.7563 -0.1962 0.2338 -179.8137 -179.9911</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.774192"
                                 y3="-0.353569"
                                 z3="0.619726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.957606"
                                 y3="0.388801"
                                 z3="2.417748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.439034"
                                 y3="1.716977"
                                 z3="0.844159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.334373"
                                 y3="1.074094"
                                 z3="-0.260244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.749693"
                                 y3="1.46018"
                                 z3="0.354987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.614674"
                                 y3="1.431627"
                                 z3="-0.870859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.55541"
                                 y3="0.094945"
                                 z3="-0.982226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.369216"
                                 y3="2.041693"
                                 z3="0.330887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.852409"
                                 y3="0.198863"
                                 z3="-0.42581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.143832"
                                 y3="-1.28508"
                                 z3="-0.758529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.371223"
                                 y3="2.425403"
                                 z3="-1.998556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.835173"
                                 y3="-0.697682"
                                 z3="-0.871263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.184071"
                                 y3="1.189849"
                                 z3="0.507837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.273095"
                                 y3="-2.179184"
                                 z3="-1.829193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.55809"
                                 y3="-1.664601"
                                 z3="0.525631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.761379"
                                 y3="0.143032"
                                 z3="1.059217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.709437"
                                 y3="2.401973"
                                 z3="1.004521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.47064"
                                 y3="0.390642"
                                 z3="0.542953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.141942"
                                 y3="-0.603365"
                                 z3="-0.388643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.488714"
                                 y3="1.287076"
                                 z3="0.992674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.813368"
                                 y3="-3.450521"
                                 z3="-1.611947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.099201"
                                 y3="-2.934864"
                                 z3="0.737627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.226238"
                                 y3="-3.829417"
                                 z3="-0.330632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.866293"
                                 y3="0.522637"
                                 z3="1.081968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.105381"
                                 y3="0.506004"
                                 z3="-1.245359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.550197"
                                 y3="0.370767"
                                 z3="-2.064821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.783427"
                                 y3="1.850879"
                                 z3="1.259538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.422821"
                                 y3="3.145288"
                                 z3="0.230077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.317407"
                                 y3="2.863118"
                                 z3="-2.341993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.71666"
                                 y3="3.244707"
                                 z3="-1.676342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.895596"
                                 y3="1.954367"
                                 z3="-2.864893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.579613"
                                 y3="-1.479031"
                                 z3="-1.587448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.409698"
                                 y3="1.883358"
                                 z3="0.850643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.958198"
                                 y3="-1.89109"
                                 z3="-2.830227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.455195"
                                 y3="-0.955861"
                                 z3="1.349254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.027457"
                                 y3="-0.532372"
                                 z3="0.586928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.537374"
                                 y3="0.190616"
                                 z3="2.134516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.754269"
                                 y3="-0.31656"
                                 z3="0.930315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.718066"
                                 y3="1.958266"
                                 z3="0.976231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.476278"
                                 y3="2.657815"
                                 z3="2.048089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.75263"
                                 y3="3.33271"
                                 z3="0.416481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.892549"
                                 y3="-1.310712"
                                 z3="-0.745096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.736792"
                                 y3="2.062273"
                                 z3="1.720267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.913724"
                                 y3="-4.146068"
                                 z3="-2.443592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.418196"
                                 y3="-3.230175"
                                 z3="1.735824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.645923"
                                 y3="-4.820008"
                                 z3="-0.164427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.109694 0.000000 2.109470 2.114712 0.000000 7.303716 6.872428 6.892898 0.000000 10.682318 9.981708 10.203695 3.491702 0.000000 8.705277 8.321169 8.239231 1.462823 2.462076 0.000000 6.544561 6.483789 6.473023 1.444567 4.609123 2.457578 0.000000 9.456353 8.742025 8.829165 2.329435 1.498151 1.544574 3.664914 0.000000 5.061845 4.997453 4.995460 2.361241 5.795180 3.706540 1.517350 4.668054 0.000000 7.115220 7.079418 7.410471 2.418738 4.666755 3.091357 1.516822 4.148081 2.509535 0.000000 8.995881 8.795637 8.341643 2.433685 3.482519 1.522682 3.124282 2.563109 4.221707 4.100224 0.000000 4.225794 4.663435 4.664876 3.682194 7.037082 4.933061 2.521003 6.002916 1.402871 3.038456 5.358938 0.000000 4.843952 4.304533 4.300661 2.635509 5.941885 4.048422 2.538680 4.635663 1.401339 3.626029 4.522026 2.426649 0.000000 7.680777 7.965720 8.208505 3.612364 5.486561 3.969407 2.530630 5.184156 3.484589 1.400876 4.736749 3.574046 4.780142 0.000000 7.449162 7.088784 7.777935 2.857989 4.469866 3.557131 2.524877 4.129736 3.191903 1.401682 4.874509 3.794796 3.958238 2.427182 0.000000 10.556421 9.816551 10.323370 3.788433 1.493638 3.161331 4.675465 2.464446 5.807154 4.293058 4.502448 6.924453 6.062031 5.089570 3.716626 0.000000 11.815871 10.946957 11.170646 4.743846 1.493311 3.746489 5.986112 2.461751 7.068052 6.127598 4.490289 8.369442 7.016865 6.978400 5.830955 2.450433 0.000000 2.422002 2.392891 2.392585 4.919388 8.291750 6.333527 4.315401 7.039501 2.798288 5.078903 6.687816 2.420580 2.422470 5.893565 5.432536 8.251907 9.409161 0.000000 2.829831 3.486669 3.490046 4.782024 8.190794 6.124733 3.809251 7.064647 2.426296 4.355389 6.493092 1.396232 2.802240 4.904176 4.904327 8.069442 9.450919 1.401415 0.000000 3.691229 2.988840 2.985173 4.028791 7.268504 5.434907 3.819437 5.943295 2.423592 4.783105 5.819126 2.800115 1.395211 5.842012 5.030621 7.340103 8.273622 1.403575 2.430743 0.000000 8.493677 8.764983 9.237577 4.746438 6.050274 5.002666 3.814359 6.029899 4.672397 2.421928 5.914994 4.630182 5.917023 1.398352 2.797127 5.360924 7.501796 6.878871 5.844473 6.909181 0.000000 8.286574 7.979228 8.858666 4.201482 5.146643 4.681793 3.810633 5.152135 4.459353 2.423427 6.024380 4.803416 5.276925 2.800369 1.396894 4.082163 6.448788 6.489994 5.845849 6.240095 2.422416 0.000000 8.774485 8.772375 9.534097 4.984456 5.900655 5.302953 4.314726 6.017802 5.070914 2.797919 6.475011 5.157044 6.125869 2.424342 2.421990 4.913143 7.262612 7.143281 6.263237 7.082402 1.398496 1.399121 0.000000 1.343758 1.345570 1.345746 6.368194 9.688894 7.784900 5.817102 8.408047 4.299941 6.540403 8.092699 3.806833 3.785968 7.312098 6.809274 9.635180 10.741693 1.501934 2.530605 2.499044 8.225633 7.784021 8.440368 0.000000 9.113958 8.856853 8.879165 2.104673 2.485019 1.112574 2.596259 2.216416 4.053406 2.700493 2.188695 5.098812 4.684094 3.302782 3.200319 2.860970 3.929092 6.815821 6.402633 6.075588 4.178250 4.096853 4.517244 8.304476 0.000000 6.908643 7.101383 6.793036 2.089521 4.967701 2.610179 1.117192 4.059345 2.164073 2.191034 2.746280 2.873352 3.208917 2.660893 3.445143 5.248384 6.337540 4.792495 4.170179 4.407139 4.050054 4.602209 4.843353 6.266076 2.686777 0.000000 8.860124 7.962582 8.234035 2.238948 2.199332 2.177807 3.615642 1.114429 4.334612 4.073709 3.333942 5.689195 4.091828 5.297430 3.794558 2.620909 2.988356 6.462131 6.621919 5.308913 6.106659 4.862499 5.924936 7.766207 2.861268 4.269591 0.000000 9.847785 9.089317 8.997202 2.981925 2.148437 2.191300 4.358476 1.109486 5.233469 5.079300 2.567274 6.605140 5.012419 6.100157 5.167166 3.390096 2.526043 7.430059 7.584941 6.243457 7.034777 6.243222 7.098783 8.735756 3.040312 4.606136 1.773164 0.000000 10.088411 9.861705 9.388315 3.386253 3.360562 2.169616 4.140094 2.796732 5.306353 4.943615 1.097637 6.433617 5.584323 5.465070 5.640807 4.588262 4.139277 7.779051 7.586519 6.878587 6.531243 6.677176 7.072924 9.174656 2.608361 3.734446 3.778993 2.589648 0.000000 8.621623 8.334483 7.738917 2.619740 4.063265 2.177726 3.428017 2.864813 4.176256 4.657197 1.097057 5.367132 4.172208 5.444144 5.382856 5.135561 4.882571 6.322898 6.330232 5.351741 6.696236 6.645350 7.218991 7.638927 3.100772 3.125873 3.420547 2.560333 1.775132 0.000000 8.734689 8.793388 8.222543 2.806073 4.331018 2.183232 2.966140 3.520254 4.072156 3.936488 1.094822 4.992651 4.630782 4.306556 4.970563 5.185777 5.451431 6.546384 6.168517 5.877778 5.548824 6.076527 6.323287 7.959316 2.486810 2.226657 4.220176 3.650965 1.766578 1.763420 0.000000 4.871630 5.562484 5.569768 4.095269 7.243765 5.155334 2.720665 6.369177 2.166462 2.853397 5.569804 1.090293 3.416079 2.947303 3.787442 7.060036 8.655099 3.407384 2.155179 3.890352 3.924244 4.589019 4.646332 4.683452 5.099663 2.861071 6.183021 7.050679 6.588202 5.760818 5.049472 0.000000 5.816783 5.037160 5.032092 2.220532 5.200391 3.509196 2.736652 3.817775 2.159363 3.878387 4.018118 3.414485 1.094589 5.149520 4.070115 5.460062 6.143000 3.419392 3.896765 2.167495 6.281452 5.433471 6.401513 4.665438 4.318114 3.421880 3.219363 4.082373 5.004415 3.572159 4.373172 4.314933 0.000000 7.719535 8.230181 8.212420 3.941908 5.979300 4.198033 2.742568 5.592176 3.664345 2.166481 4.617405 3.614510 5.022367 1.088222 3.416570 5.807720 7.463910 6.016581 4.942744 6.049505 2.155771 3.888565 3.407787 7.419976 3.587236 2.422459 5.836092 6.387874 5.329797 5.318188 3.958214 2.855657 5.446687 0.000000 7.291022 6.638811 7.411449 2.593415 4.204704 3.460259 2.711016 3.699443 3.131976 2.155941 4.845605 3.977923 3.503966 3.410602 1.091446 3.496075 5.430697 5.169820 4.927292 4.551081 3.888487 2.169167 3.416701 6.497585 3.404729 3.772913 3.106451 4.684392 5.628298 5.183374 5.140274 4.255348 3.433308 4.311580 0.000000 9.803335 9.215846 9.733457 3.248251 2.132061 2.824605 3.861461 2.669204 5.037205 3.269880 4.263364 6.043515 5.489292 4.016982 2.717255 1.103571 3.407906 7.554823 7.235818 6.777574 4.272334 3.084291 3.867404 8.969777 2.299070 4.465285 2.771263 3.744077 4.540055 4.972776 4.758547 6.087964 5.059016 4.789928 2.716066 0.000000 10.436432 9.501271 10.174651 4.095684 2.196269 3.777454 5.057595 2.836222 5.967001 4.697182 5.173854 7.101629 6.031541 5.655304 3.860890 1.099414 2.746037 8.167091 8.122108 7.202218 5.891865 4.202929 5.251568 9.468213 3.684241 5.793485 2.568733 3.687710 5.354411 5.639729 5.923166 7.352433 5.383979 6.464725 3.380957 1.782626 0.000000 11.532703 10.837632 11.376851 4.784018 2.120608 4.019632 5.554753 3.407220 6.764091 5.004633 5.248014 7.809646 7.112546 5.582578 4.425935 1.101667 2.719915 9.260083 8.998026 8.397756 5.640524 4.500241 5.135869 10.654745 3.525163 6.043643 3.692165 4.232065 5.172683 5.981603 5.869418 7.840682 6.545264 6.294690 4.366492 1.773801 1.785542 0.000000 12.709374 11.868551 12.160212 5.594174 2.123329 4.530664 6.729476 3.411484 7.897677 6.678381 5.287969 9.144681 7.953215 7.391658 6.320883 2.670316 1.102274 10.317699 10.278356 9.231228 7.746593 6.733021 7.441887 11.673456 4.482858 7.057674 3.946287 3.581118 4.836719 5.805612 6.165263 9.340179 7.129264 7.904603 6.027362 3.687033 3.036713 2.471001 0.000000 11.733786 10.684147 11.021736 4.999195 2.197464 4.267619 6.321871 2.787131 7.226265 6.495661 5.105949 8.557996 6.991963 7.489768 6.029374 2.795189 1.099478 9.351623 9.531352 8.150701 8.007780 6.663334 7.635788 10.604770 4.593282 6.812701 2.919658 2.785585 4.896498 5.324524 6.119928 8.950767 6.056267 8.056274 5.451251 3.796231 2.641227 3.189609 1.783336 0.000000 12.103619 11.286311 11.315779 5.008023 2.125096 3.888204 6.280971 2.711958 7.359143 6.629152 4.253178 8.687756 7.260718 7.449179 6.525274 3.401431 1.101784 9.681966 9.759832 8.510956 8.102131 7.261760 8.018085 11.004586 4.214250 6.480376 3.423848 2.344757 3.709448 4.547165 5.248234 8.996131 6.345345 7.798447 6.142463 4.236052 3.781699 3.685268 1.770447 1.787176 0.000000 2.513850 3.745167 3.752899 5.765683 9.142011 7.062591 4.670807 8.070291 3.409283 5.036464 7.400308 2.150470 3.893392 5.349148 5.607981 8.958760 10.442381 2.175243 1.091242 3.426237 6.155299 6.382586 6.629873 2.765413 7.247189 4.930217 7.653945 8.620994 8.482594 7.285759 6.975450 2.467298 4.987857 5.311719 5.754180 8.068866 9.033812 9.841567 11.235405 10.551114 10.767549 0.000000 4.034016 2.866880 2.861627 4.633930 7.633738 5.979117 4.691742 6.262119 3.410109 5.692842 6.328770 3.891824 2.154542 6.831385 5.810573 7.768078 8.483306 2.172315 3.423050 1.091726 7.886603 7.023090 7.971817 2.704197 6.734085 5.290783 5.543444 6.429185 7.334619 5.724364 6.518769 4.982055 2.490707 7.070292 5.178758 7.332919 7.522512 8.853304 9.484658 8.241156 8.682405 4.334838 0.000000 9.103352 9.561006 9.962312 5.687948 6.877847 5.837423 4.686875 6.935746 5.531850 3.408434 6.602393 5.330836 6.839538 2.157898 3.885928 6.226973 8.317076 7.648043 6.506406 7.791562 1.088802 3.409043 2.159290 8.955167 4.949503 4.733336 7.101614 7.911369 7.149079 7.433106 6.114992 4.477664 7.252879 2.479404 4.977283 5.168241 6.830040 6.387344 8.487625 8.897180 8.879715 6.681088 8.803892 0.000000 8.754185 8.244056 9.327671 4.866795 5.416827 5.344698 4.681259 5.538130 5.208437 3.410161 6.777416 5.594781 5.832743 3.889111 2.157631 4.162551 6.564157 7.015101 6.506045 6.710856 3.409097 1.088744 2.160134 8.220396 4.828945 5.558876 5.116381 6.627449 7.386839 7.352491 6.951200 5.485720 5.910055 4.977305 2.499862 3.344820 4.043721 4.501931 6.781282 6.642123 7.478675 7.047326 7.388109 4.308233 0.000000 9.563593 9.571467 10.445858 6.039022 6.643523 6.291499 5.403314 6.917473 6.123374 3.886509 7.479002 6.129715 7.158154 3.410286 3.408248 5.532109 7.931492 8.066201 7.164477 8.062249 2.159620 2.160179 1.088591 9.302190 5.453982 5.911659 6.822559 8.012811 8.013932 8.257666 7.331280 5.571559 7.436552 4.305051 4.317487 4.566946 5.828300 5.580441 7.989271 8.296022 8.743906 7.443383 8.938204 2.486947 2.488048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589514 0.1117892 0.0962324</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">1.13094 0.86129 1.02768 0.89272 1.26126 1.30031 1.38875 0.39235 0.41305 0.47560 1.13095 0.86129 1.02726 0.89786 1.41833 1.40722 1.12263 0.49336 0.49418 0.28979 1.13095 0.86129 1.02722 0.89788 1.35192 1.18932 1.40694 0.45344 0.33563 0.48861 1.13234 0.85936 0.93630 0.93591 1.05313 1.19513 1.18466 0.25157 0.38644 0.40851 1.15954 0.83077 0.84373 0.75645 0.90915 0.89080 1.16778 0.10372 0.04885 0.39311 1.17448 0.81393 0.75397 0.51735 0.74050 0.92011 0.87695 0.00038 0.08860 0.02815 1.17435 0.81383 0.73495 0.67989 0.85441 0.83021 0.90458 0.03785 0.06067 0.20111 1.17437 0.81410 0.73306 0.67202 0.81428 0.90972 0.89992 0.06859 0.15115 0.18708 1.17439 0.81384 0.75946 0.40544 0.89844 0.86485 0.83020 -0.12792 -0.05561 0.01263 1.17436 0.81388 0.75695 0.37810 0.79330 0.88819 0.92428 0.17793 -0.11106 -0.28660 1.17421 0.81427 0.72820 0.68535 0.92996 0.89918 0.90253 0.24235 0.18494 0.18701 1.17433 0.81397 0.75043 0.54631 0.91521 0.87622 0.84511 0.03172 0.18929 0.23885 1.17435 0.81396 0.75073 0.56296 0.93356 0.86889 0.82766 0.09192 0.20849 0.17562 1.17435 0.81401 0.75068 0.54821 0.79303 0.91022 0.93165 0.23809 0.09861 0.20781 1.17435 0.81397 0.75247 0.54100 0.78389 0.91819 0.93003 0.19814 0.09308 0.16904 1.17428 0.81429 0.73382 0.70075 0.95275 0.82315 0.90586 0.23365 0.11300 0.19210 1.17430 0.81431 0.73584 0.68153 0.87906 0.88386 0.91487 0.16959 0.17753 0.20073 1.17425 0.81405 0.75332 0.40097 0.86858 0.90232 0.87540 -0.04819 -0.04320 0.04102 1.17435 0.81399 0.75048 0.56773 0.93731 0.86503 0.82595 0.13239 0.16853 0.16059 1.17435 0.81397 0.75239 0.54569 0.91754 0.86677 0.84235 0.02727 0.16281 0.21732 1.17438 0.81412 0.75541 0.51686 0.78190 0.91005 0.93006 0.19530 0.09115 0.05894 1.17438 0.81410 0.75552 0.51738 0.78475 0.90237 0.93631 0.21724 0.00481 0.12178 1.17439 0.81414 0.75577 0.52769 0.78699 0.92058 0.91261 0.22350 0.14769 -0.01846 1.17464 0.81374 0.82441 0.25260 0.91244 0.71788 0.74847 0.11517 0.10314 0.10014 0.51482 0.25195 0.51206 0.27363 0.50952 0.26944 0.51538 0.27132 0.50999 0.25311 0.51093 0.25790 0.51669 0.27284 0.51801 0.23021 0.50889 0.19904 0.52029 0.23406 0.51480 0.21767 0.51526 0.22470 0.51574 0.28915 0.51460 0.25973 0.51432 0.26294 0.51657 0.28506 0.51516 0.25674 0.51417 0.22402 0.51499 0.22746 0.51932 0.24925 0.51893 0.24798 0.51891 0.24622</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9715 -0.8040 -1.5372</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2655</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.9082 -131.4382 -135.7368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4893 12.0748 4.0248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.2138 12.2562 7.9576 3.4893 12.0748 4.0248</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.2595 -30.3412 -23.1692 0.5393 -23.0186 -9.4855 -17.1157 -13.9876 -4.8959 -3.1414</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10479.6787 -2714.9391 -1186.8728 137.6478 755.4873 -101.3516 -162.2043 400.3847 -175.0496 -2013.0114 -1875.1029 -635.8994 -52.5980 119.0802 -30.9624</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.771979"
                                 y3="-0.488734"
                                 z3="1.151256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.157791"
                                 y3="1.37681"
                                 z3="2.295117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.803963"
                                 y3="1.531044"
                                 z3="0.131107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.314983"
                                 y3="0.946419"
                                 z3="-0.055296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.892966"
                                 y3="1.901896"
                                 z3="0.406207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.718787"
                                 y3="1.058954"
                                 z3="-0.528567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.458633"
                                 y3="0.041167"
                                 z3="-0.840628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.426521"
                                 y3="1.833969"
                                 z3="0.60476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.966206"
                                 y3="0.201878"
                                 z3="-0.300245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9637"
                                 y3="-1.403175"
                                 z3="-0.793022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.827261"
                                 y3="1.779401"
                                 z3="-1.880502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.98009"
                                 y3="-0.702369"
                                 z3="-0.707492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.301899"
                                 y3="1.266999"
                                 z3="0.569671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.293221"
                                 y3="-2.092831"
                                 z3="-1.983824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.121016"
                                 y3="-2.061617"
                                 z3="0.453441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.583451"
                                 y3="0.643518"
                                 z3="0.758338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.50749"
                                 y3="3.067645"
                                 z3="1.073815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.630355"
                                 y3="0.526303"
                                 z3="0.604761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.306598"
                                 y3="-0.542807"
                                 z3="-0.264504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.626976"
                                 y3="1.42989"
                                 z3="1.023028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.766117"
                                 y3="-3.425506"
                                 z3="-1.936708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.596668"
                                 y3="-3.388598"
                                 z3="0.504447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.918585"
                                 y3="-4.075989"
                                 z3="-0.691704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.050295"
                                 y3="0.726927"
                                 z3="1.040777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.145224"
                                 y3="0.037556"
                                 z3="-0.607294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.454179"
                                 y3="0.370463"
                                 z3="-1.904414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.147861"
                                 y3="1.359975"
                                 z3="1.577971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.024444"
                                 y3="2.864554"
                                 z3="0.616606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.889432"
                                 y3="2.028763"
                                 z3="-2.053742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.242581"
                                 y3="2.717568"
                                 z3="-1.862893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.474809"
                                 y3="1.157931"
                                 z3="-2.723399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.72736"
                                 y3="-1.542709"
                                 z3="-1.363096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.514063"
                                 y3="1.95354"
                                 z3="0.88646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.182207"
                                 y3="-1.587166"
                                 z3="-2.951924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.872895"
                                 y3="-1.524205"
                                 z3="1.375852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.165485"
                                 y3="-0.201301"
                                 z3="0.184383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.503677"
                                 y3="0.392283"
                                 z3="1.846717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.655055"
                                 y3="0.725969"
                                 z3="0.502881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.580891"
                                 y3="3.117593"
                                 z3="0.815548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.425749"
                                 y3="3.037974"
                                 z3="2.190125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.027936"
                                 y3="3.997263"
                                 z3="0.719868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.081983"
                                 y3="-1.249186"
                                 z3="-0.576697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.879438"
                                 y3="2.248754"
                                 z3="1.703914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.017271"
                                 y3="-3.95066"
                                 z3="-2.864992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.714067"
                                 y3="-3.890529"
                                 z3="1.471476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.285135"
                                 y3="-5.107828"
                                 z3="-0.651587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.272862 0.000000 2.263013 2.263684 0.000000 7.330789 6.899745 7.145342 0.000000 10.954965 10.240186 10.706890 3.732008 0.000000 8.792625 8.373453 8.561268 1.485704 2.512252 0.000000 6.562692 6.569708 6.510308 1.472944 4.967919 2.498314 0.000000 9.502948 8.761091 9.247591 2.383697 1.481383 1.544658 3.756548 0.000000 5.067470 5.068111 5.035537 2.412087 6.141582 3.790236 1.532321 4.772715 0.000000 7.070063 7.398484 7.434037 2.487615 5.272644 3.035185 1.530844 4.300975 2.558039 0.000000 9.395900 9.019919 8.866018 2.512414 3.084020 1.535753 3.116600 2.557072 4.401839 3.845031 0.000000 4.228358 4.841119 4.507037 3.741840 7.433802 5.021326 2.553026 6.114447 1.418264 3.027267 5.535861 0.000000 4.837609 4.225770 4.531074 2.709506 6.229459 4.173168 2.567310 4.762420 1.415601 3.757619 4.828651 2.443256 0.000000 7.894233 8.483119 8.244721 3.599547 5.884578 3.752834 2.560739 5.164446 3.633888 1.414999 4.166310 3.778488 4.954134 0.000000 7.104526 7.391750 7.808101 3.056913 5.471679 3.640766 2.556378 4.529221 3.169850 1.418437 4.807492 3.579411 4.118703 2.443541 0.000000 11.418501 10.875370 11.439156 4.355866 1.477932 3.167808 5.402155 2.468422 6.649334 5.285618 3.981242 7.820947 6.916094 5.780409 5.227240 0.000000 11.827099 10.867324 11.454205 4.832350 1.477265 3.792009 6.189962 2.464224 7.211755 6.642239 4.191800 8.570293 7.061464 7.330740 6.777562 2.445750 0.000000 2.432183 2.431816 2.440988 5.006849 8.635894 6.471457 4.363980 7.177011 2.832309 5.175135 7.031898 2.440290 2.443679 6.148352 5.412555 9.215830 9.496244 0.000000 2.843484 3.696418 3.270198 4.860100 8.582499 6.240244 3.853558 7.193023 2.456272 4.388053 6.754875 1.407595 2.826671 5.149464 4.735610 9.026990 9.618452 1.415428 0.000000 3.686273 2.833028 3.301363 4.115285 7.559946 5.578730 3.862998 6.081370 2.453003 4.921103 6.188809 2.821293 1.409928 6.067840 5.153882 8.252245 8.297853 1.413572 2.451767 0.000000 8.659275 9.429267 9.281667 4.780895 6.606637 4.795917 3.863771 6.072732 4.827164 2.457990 5.312273 4.791713 6.141194 1.414875 2.826510 6.196149 8.076022 7.155261 6.069486 7.185693 0.000000 7.945095 8.458034 8.894470 4.380072 6.234145 4.701807 3.855858 5.534766 4.484124 2.454787 5.823277 4.634417 5.484572 2.821805 1.410576 5.675989 7.569794 6.531331 5.721174 6.428525 2.447307 0.000000 8.683874 9.419618 9.578808 5.098424 6.766643 5.199478 4.370882 6.235567 5.174495 2.840071 6.043552 5.155698 6.364755 2.448177 2.450544 6.148789 8.187112 7.324796 6.322057 7.342829 1.412944 1.416655 0.000000 1.418050 1.416782 1.429027 6.462686 10.032530 7.932952 5.861590 8.559910 4.330566 6.638395 8.467436 3.811232 3.816293 7.572281 6.797501 10.637823 10.814198 1.498863 2.521202 2.523281 8.518896 7.836282 8.639142 0.000000 9.104175 8.897059 9.102949 2.116723 2.749100 1.109639 2.696707 2.185247 4.126153 2.620925 2.180867 5.179418 4.761689 3.140590 3.103080 2.859561 4.193789 6.900465 6.486936 6.157503 3.957534 3.920781 4.293370 8.387962 0.000000 6.988590 7.081173 6.682412 2.119422 5.233267 2.737777 1.113596 4.156035 2.149250 2.154205 2.759927 2.917063 3.163651 2.603482 3.452415 5.785692 6.456051 4.796214 4.203192 4.380163 4.016417 4.608517 4.835916 6.253036 3.005839 0.000000 9.119395 8.336572 9.069610 2.489584 2.170737 2.170765 3.849782 1.117793 4.668450 4.245840 3.498533 5.981010 4.563516 5.296031 4.132790 2.667809 2.956039 6.898286 6.976771 5.801861 6.096147 5.109559 6.017661 8.240090 2.554247 4.512434 0.000000 9.429075 8.484088 8.941741 2.655739 2.112427 2.159870 4.083924 1.106305 4.884234 4.944413 2.729832 6.286616 4.612118 5.859611 5.283637 3.391401 2.532944 7.053645 7.243519 5.844826 6.904176 6.415063 7.148827 8.363658 3.082926 4.379759 1.789752 0.000000 10.485832 10.059318 9.949030 3.434100 2.659798 2.153392 4.146392 2.705525 5.476266 4.682683 1.104717 6.612319 5.866217 4.871626 5.539071 3.563200 3.671376 8.116170 7.848389 7.231096 5.854162 6.414740 6.558001 9.549322 2.571179 3.817489 3.766503 2.928738 0.000000 9.143229 8.593729 8.374410 2.695332 3.583110 2.181330 3.374999 2.876069 4.366564 4.445299 1.105586 5.555346 4.537053 4.904677 5.428068 4.725881 4.405274 6.736641 6.631613 5.805105 6.161966 6.580788 6.901382 8.098147 3.094149 2.951103 3.808167 2.604003 1.795271 0.000000 9.259265 9.137287 8.765015 2.916970 4.024351 2.210567 2.976064 3.526957 4.315820 3.545289 1.104954 5.231704 5.011959 3.537030 4.721288 4.695824 5.221398 6.982022 6.508714 6.335448 4.704149 5.644559 5.641905 8.425081 2.486483 2.318143 4.358395 3.790817 1.791074 1.796349 0.000000 4.877681 5.802928 5.319707 4.142699 7.669710 5.218555 2.749582 6.468146 2.180044 2.754317 5.661157 1.095381 3.436723 3.132387 3.417941 7.920103 8.918350 3.431422 2.168110 3.916535 4.009780 4.236058 4.490121 4.687403 5.177891 2.951672 6.390871 6.776639 6.691843 5.844672 5.177076 0.000000 5.803491 4.886834 5.360233 2.290547 5.428561 3.640592 2.754295 3.952449 2.163567 4.033854 4.341757 3.426919 1.091961 5.279956 4.356888 6.237968 6.126617 3.439133 3.918510 2.181115 6.488731 5.756697 6.690560 4.701680 4.392343 3.351508 3.773618 3.663851 5.295396 3.967590 4.753676 4.330860 0.000000 8.148825 8.747124 8.248326 3.850603 6.100847 3.903292 2.762716 5.421357 3.853279 2.177719 3.897169 3.977495 5.169011 1.097834 3.438802 6.173568 7.522095 6.346457 5.335006 6.277958 2.179703 3.919622 3.441669 7.755048 3.462723 2.336581 5.750598 5.995503 4.605512 4.565207 3.042795 3.315409 5.490640 0.000000 6.728819 6.755006 7.447440 2.889222 5.370228 3.702275 2.744957 4.288697 3.028358 2.174145 5.033607 3.627018 3.629115 3.433284 1.096001 5.222037 6.531140 5.007836 4.595876 4.593502 3.922480 2.181549 3.446717 6.345396 3.396387 3.811199 3.678969 4.946394 5.786639 5.509823 5.154012 3.776706 3.775959 4.339273 0.000000 10.983879 10.654373 11.105523 4.025056 2.132349 2.843039 4.823266 2.709804 6.164013 4.478261 3.695162 7.218432 6.643148 4.824256 4.459921 1.103557 3.405006 8.835889 8.490838 8.005409 5.142979 4.795598 5.130604 10.293551 2.182948 5.185209 2.906971 3.764351 3.407447 4.610261 4.188370 7.190646 6.115024 5.255811 4.647150 0.000000 11.331385 10.716215 11.493598 4.633560 2.174159 3.720489 5.726917 2.817000 6.819463 5.550070 4.793689 7.983045 6.979387 6.211021 5.212538 1.119844 2.784772 9.219054 9.107832 8.237877 6.546691 5.600131 6.265933 10.589988 3.422032 6.290381 2.560961 3.711050 4.527409 5.459204 5.535902 8.144630 6.290692 6.754278 5.033764 1.797239 0.000000 12.503083 11.965744 12.490535 5.373688 2.120639 4.082765 6.377273 3.414890 7.681360 6.213223 4.630576 8.835773 7.975606 6.548175 6.196666 1.104714 2.669516 10.287852 10.071405 9.323206 6.862073 6.520502 6.849816 11.717702 3.745038 6.661254 3.722659 4.215188 3.985255 5.388254 5.298106 8.882210 7.283565 6.873015 6.265679 1.783280 1.800809 0.000000 12.872905 11.958934 12.504807 5.762131 2.120040 4.578262 7.049068 3.412062 8.167316 7.387670 4.811359 9.497481 8.100835 7.933754 7.534293 2.668184 1.105163 10.537018 10.598466 9.363557 8.577243 8.201815 8.703822 11.876468 4.828552 7.244412 3.931438 3.570983 4.081951 5.114196 5.764055 9.771998 7.190161 8.091625 7.378444 3.662895 3.106608 2.413115 0.000000 11.785841 10.713628 11.515938 5.129807 2.181030 4.316880 6.545118 2.821333 7.423104 6.966552 4.990606 8.788220 7.143072 7.799026 6.895841 2.794334 1.119692 9.530734 9.751979 8.294242 8.497072 7.668390 8.438815 10.789321 4.693491 6.971182 2.894683 2.876161 4.624844 5.163543 6.032025 9.207335 6.177128 8.114200 6.496537 3.818853 2.669023 3.115020 1.797262 0.000000 11.702497 10.634717 11.124697 4.867705 2.123008 3.940104 6.242145 2.693997 7.167657 6.926152 4.064948 8.557822 6.895194 7.638540 7.214224 3.399660 1.104283 9.328816 9.541786 8.079665 8.531961 8.146837 8.765729 10.600416 4.580965 6.399983 3.350569 2.303838 3.586655 4.008301 5.141629 8.981317 5.909171 7.710871 6.941274 4.234809 3.806836 3.660050 1.787357 1.800041 0.000000 2.533810 4.037391 3.346024 5.849768 9.562695 7.181943 4.727776 8.202397 3.448199 5.052665 7.655711 2.175792 3.920997 5.620015 5.365858 9.939077 10.645056 2.179947 1.094375 3.442908 6.386413 6.163849 6.634068 2.731093 7.340924 4.996285 7.982541 8.297478 8.744717 7.575589 7.307125 2.499766 5.012817 5.785122 5.332814 9.337718 10.022586 10.970447 11.606204 10.790367 10.592305 0.000000 4.020704 2.510119 3.397304 4.731180 7.887624 6.143267 4.742452 6.414461 3.444824 5.860118 6.755350 3.915716 2.176920 7.061152 6.012206 8.665529 8.450336 2.176890 3.442375 1.094477 8.187340 7.297533 8.292308 2.732824 6.821117 5.259374 6.093777 6.034673 7.745062 6.259152 7.032707 5.010891 2.519996 7.272419 5.331308 8.545908 8.587403 9.729744 9.541588 8.356759 8.157953 4.345444 0.000000 9.422717 10.319407 10.009864 5.689374 7.295394 5.572005 4.739418 6.891088 5.720370 3.448587 5.870171 5.584361 7.073737 2.179961 3.922213 6.852199 8.772254 7.998628 6.835172 8.101608 1.095708 3.441793 2.179135 9.331952 4.719677 4.694472 7.015767 7.719006 6.317959 6.746868 5.130993 4.698529 7.439128 2.508185 5.018171 5.767810 7.294956 7.397464 9.183311 9.274316 9.224143 7.052315 9.126083 0.000000 8.228952 8.697452 9.365405 5.087865 6.692712 5.432037 4.730769 6.037680 5.202947 3.446438 6.680050 5.344068 6.042301 3.917644 2.175552 6.003189 7.935011 6.987306 6.279168 6.881325 3.440156 1.095839 2.180727 8.201402 4.668978 5.580324 5.443795 6.933905 7.224777 7.420532 6.607773 5.038897 6.281716 5.015459 2.513206 5.213378 5.731006 6.831076 8.557452 7.892858 8.588592 6.690733 7.671057 4.347471 0.000000 9.460622 10.301978 10.493843 6.160411 7.553539 6.183235 5.466626 7.146308 6.235996 3.935816 7.016984 6.132156 7.415977 3.442232 3.443205 6.778255 8.955387 8.265281 7.228882 8.347152 2.179708 2.183152 1.095747 9.524547 5.216962 5.910470 6.895484 8.106403 7.447868 7.918706 6.602130 5.414466 7.750098 4.347766 4.352848 5.750589 6.844834 7.379850 9.394868 9.181115 9.607629 7.445464 9.291959 2.511962 2.513032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3308876 0.1065997 0.0884690</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= 266 266 267 267 268 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 14626 LenP2D= 45206.</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= 284 RedAO= T EigKep= 6.51D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 264 265 267 267 267 MxSgAt= 46 MxSgA2= 46.</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">-1164.85198431727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.00067922406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148694906790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.23392938672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233250162659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.24324164543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009312258705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25280008714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009558441711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25403281812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001232730979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25408778992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054971804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25409963975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011849831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397177148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127868272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397673308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004961598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397524606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001487018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397709971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001853647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397711406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397711463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397711470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25397711477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1165.25397711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160869183414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.867215939288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.471193487119e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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">1.95593199e+00 -3.16316270e-01 -6.04782315e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031056999 -0.054325310 -0.036301292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012446263 -0.008529988 0.073608846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016115018 0.070588152 -0.020080967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009269646 0.002203878 0.005705523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448564 0.009974580 0.019401395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004143159 0.004301781 0.010592146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412804 0.005737015 0.000613259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012885769 -0.002369855 -0.009768181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003750643 -0.002012130 -0.007476856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003351384 0.005843491 -0.010451457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041271 0.002483688 -0.006459932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195675 -0.003376135 -0.002870255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007149850 0.008681900 0.005111673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891931 0.000288793 -0.003302913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697236 0.004470978 0.007718209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707333 -0.001226052 -0.018680675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003915778 -0.005376620 -0.014901454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008138624 -0.001060734 0.001673231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007511527 -0.007068163 -0.003929464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003920708 0.005411256 0.006296330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952121 -0.007902922 -0.008032549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494490 -0.001151263 0.009084996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003957199 -0.010347108 0.000431955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032715402 -0.006173892 -0.015194924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003586693 0.004724736 0.002940082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002164049 -0.006324071 0.001231773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763149 -0.003003840 -0.000182802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003595365 -0.002590460 -0.002058605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007220 0.000773258 -0.001768577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002195504 0.003050607 0.004725457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002395668 -0.003409558 -0.006431460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891325 -0.002440017 -0.001868292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230337 -0.001848860 -0.001578469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501193 0.002799905 -0.005354909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122955 0.001717512 0.001688336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021144 0.000336792 0.000486144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068795 0.003865476 0.010277070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437677 -0.000828930 0.000645478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879555 -0.001304063 0.000966507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003903216 0.001135362 0.010086138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000830987 0.002203039 -0.000432460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480965 -0.000271348 0.000751254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678455 0.001411820 0.001635570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754209 -0.003287400 -0.003561640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484045 -0.001305407 0.004433559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000420 -0.004469892 0.000583199</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073608846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012447791</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28438755826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28444877877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061220510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28461697565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168196880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28461917734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002201692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462053874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001361398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462148393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000945185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462180031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462180643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462180643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28462180651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1165.28462181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.159570099707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.771085366312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.423970790402e+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=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-24.297992 -24.297455 -24.290148 -18.769118 -13.993844 -10.145050 -9.969957 -9.949878 -9.941731 -9.933924 -9.928418 -9.927291 -9.925151 -9.921397 -9.919205 -9.919142 -9.918809 -9.918405 -9.917537 -9.916219 -9.914939 -9.913281 -9.912609 -9.883448 -1.179090 -1.106137 -1.097550 -0.938615 -0.838306 -0.804689 -0.789013 -0.742264 -0.706596 -0.696876 -0.689923 -0.685746 -0.648655 -0.638696 -0.628946 -0.606965 -0.574526 -0.559910 -0.556159 -0.554821 -0.526173 -0.510373 -0.507548 -0.505383 -0.503813 -0.473310 -0.458764 -0.448027 -0.429769 -0.423445 -0.419075 -0.414091 -0.408175 -0.405658 -0.397242 -0.391857 -0.388068 -0.384758 -0.381892 -0.381115 -0.380367 -0.364412 -0.358427 -0.351692 -0.350072 -0.347206 -0.340584 -0.335319 -0.334831 -0.330901 -0.329784 -0.325638 -0.324658 -0.321336 -0.317620 -0.310749 -0.306860 -0.299251 -0.266475 -0.248227 -0.243127 -0.238936 -0.231901 -0.214976 -0.164593 -0.071763 -0.055976 -0.055161 -0.046951 0.037735 0.042421 0.049252 0.052073 0.074745 0.079232 0.086836 0.088307 0.091194 0.098846 0.102524 0.109571 0.112450 0.117040 0.121836 0.123377 0.125042 0.134496 0.136613 0.140324 0.141505 0.145191 0.154770 0.156469 0.166168 0.171184 0.175767 0.177755 0.182273 0.187639 0.191001 0.195857 0.196253 0.203278 0.210414 0.213632 0.220981 0.224901 0.228385 0.234213 0.238027 0.248878 0.253072 0.259387 0.267933 0.270058 0.276462 0.279362 0.287071 0.293431 0.294466 0.300126 0.308125 0.311461 0.312651 0.318307 0.326339 0.329939 0.334344 0.341939 0.346353 0.348609 0.353190 0.358515 0.360969 0.361934 0.366625 0.372095 0.374883 0.382253 0.387762 0.392114 0.396942 0.403566 0.406761 0.409848 0.418074 0.422529 0.426590 0.431226 0.444641 0.458695 0.465905 0.469542 0.474991 0.485275 0.489028 0.503324 0.504544 0.522942 0.533371 0.550842 0.566655 0.587864 0.606365 0.611947 0.619252 0.626671 0.639794 0.646246 0.647337 0.658229 0.683144 0.696172 0.714945 0.731984 0.739991 0.755371 0.774335 0.790551 0.802688 0.814072 0.831120 0.853071 0.867043 0.871486 0.876146 0.901880 0.905117 0.920469 0.923042 0.926232 0.942487 0.945696 0.949287 0.962474 0.979513 0.993464 1.004072 1.007604 1.024688 1.027547 1.030749 1.040507 1.051070 1.059087 1.071248 1.078599 1.089150 1.098419 1.111269 1.120668 1.123114 1.131106 1.137083 1.153317 1.159949 1.169349 1.178655 1.198365 1.219701 1.226670 1.246273 1.277337 1.304800 1.341598 1.348936 1.382215 1.405322 1.430961 1.477414 1.486359 1.512070 1.802576 1.848819 1.858447 2.182475 22.251536 22.341579 22.420139 22.497044 22.530661 22.540622 22.546958 22.554564 22.568250 22.591512 22.625731 22.639284 22.642612 22.653507 22.665372 22.690140 22.722433 22.767869 22.774472 31.517238 41.582212 52.916581 52.936120 53.065273</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">37.166768 37.166812 37.167239 29.117094 22.050390 15.964963 15.957649 15.959545 15.953452 15.954420 15.954378 15.954397 15.954358 15.954019 15.957388 15.954904 15.955522 15.956278 15.955853 15.953925 15.954384 15.957885 15.957714 15.956007 3.299686 3.872678 3.883913 2.420992 1.754510 1.546939 1.508600 1.660033 1.700518 1.596613 1.641661 1.615774 1.999418 1.418416 1.432062 2.125852 1.493633 1.579894 1.774632 1.569840 1.578034 1.624902 1.937404 2.509579 2.077180 1.090061 1.342611 1.378833 1.357481 1.091938 1.383265 1.350750 1.357269 1.405228 1.382334 1.242474 1.408550 1.164763 1.595207 2.557279 3.060201 1.719755 2.279264 1.863534 3.253684 1.183652 1.162467 3.355139 1.762392 1.415329 1.305007 1.192042 1.682630 1.639462 1.421288 1.385406 1.326350 1.446843 1.982954 1.277342 1.215037 1.151159 1.293215 2.177575 1.667174 1.705573 1.448044 1.403690 1.441021 3.081792 2.275220 3.478769 2.477626 1.419236 1.366678 1.360128 1.408907 1.381833 1.314682 1.286908 1.390462 1.586513 1.573720 1.286896 1.344381 1.173905 1.220249 1.178341 1.270515 1.242100 1.365909 1.191439 1.326797 1.450217 1.533582 1.289038 1.388815 1.359396 1.644950 1.297673 1.449856 1.419690 1.263163 1.409560 1.134885 1.382188 1.389023 1.545388 1.286925 1.211676 1.340527 1.387414 1.361875 1.387179 1.430064 1.467682 1.459140 1.638762 1.428427 1.755450 1.801784 1.770344 1.341839 1.757598 1.618579 1.710035 1.887240 1.392502 1.617917 1.935289 1.318108 1.672830 1.651834 1.675351 2.069737 1.813404 1.580701 2.230937 1.901331 1.976547 2.082034 1.831348 1.829288 2.249414 2.018103 1.869054 1.955579 2.237018 1.838397 2.105650 1.982966 2.096193 2.038985 2.083653 1.692674 2.177776 1.967540 2.108065 2.000298 2.048544 1.894905 1.793148 2.350202 2.996447 3.247255 2.423602 2.097640 2.485095 2.218146 2.250152 2.155563 2.302713 2.672335 2.387341 2.331362 2.610571 2.623952 2.804606 3.093135 3.047692 2.512393 2.364822 2.883482 2.956042 2.978805 2.915935 2.897466 2.891898 2.943732 2.927135 3.004647 3.041221 3.040888 2.882382 3.169187 2.950201 2.745264 2.970802 2.944048 2.979474 2.971043 2.869346 2.929423 2.748440 3.015991 2.850682 2.863649 3.005812 3.124222 2.851353 2.643451 2.839927 2.848006 3.035611 2.704724 2.926942 2.735971 2.869662 2.852189 2.811527 2.764238 2.829868 2.733159 2.952083 2.993664 2.916037 3.104851 3.083628 2.927432 3.197665 3.542935 2.995460 6.325714 6.257591 5.302779 6.441334 57.405766 57.404098 57.397631 57.404207 57.409826 57.397073 57.405655 57.407820 57.408563 57.396959 57.399597 57.393913 57.401062 57.379482 57.391978 57.393002 57.399757 57.381407 57.384274 80.072651 105.842237 135.441259 135.438597 135.432597</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.159570099707D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32333.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 03:37:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.143941 -0.142877 -0.143213 -0.343338 -0.103904 0.085586 -0.291858 -0.424295 0.424278 0.490680 -0.748003 -0.381447 -0.408135 -0.466649 -0.374139 -0.643657 -0.631626 0.261485 -0.396364 -0.320465 -0.228172 -0.228642 -0.244878 0.237365 0.233223 0.214309 0.221037 0.213294 0.236896 0.231169 0.210474 0.251780 0.292069 0.245649 0.267529 0.260046 0.195108 0.225674 0.222733 0.198370 0.228100 0.261810 0.257551 0.231430 0.233087 0.234871</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.14505 -9.96996 -9.94988 -9.94173 -9.93392 -9.92842 -9.92729 -9.92515 -9.92140 -9.91920 -9.91914 -9.91881 -9.91840 -9.91754 -9.91622 -9.91494 -9.91328 -9.91261 -9.88345 -1.17909 -1.10614 -1.09755 -0.93862 -0.83831 -0.80469 -0.78901 -0.74226 -0.70660 -0.69688 -0.68992 -0.68575 -0.64866 -0.63870 -0.62895 -0.60696 -0.57453 -0.55991 -0.55616 -0.55482 -0.52617 -0.51037 -0.50755 -0.50538 -0.50381 -0.47331 -0.45876 -0.44803 -0.42977 -0.42344 -0.41908 -0.41409 -0.40818 -0.40566 -0.39724 -0.39186 -0.38807 -0.38476 -0.38189 -0.38112 -0.38037 -0.36441 -0.35843 -0.35169 -0.35007 -0.34721 -0.34058 -0.33532 -0.33483 -0.33090 -0.32978 -0.32564 -0.32466 -0.32134 -0.31762 -0.31075 -0.30686 -0.29925 -0.26647 -0.24823 -0.24313 -0.23894 -0.23190 -0.21498 -0.16459</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07176 -0.05598 -0.05516 -0.04695 0.03774 0.04242 0.04925 0.05207 0.07475 0.07923 0.08684 0.08831 0.09119 0.09885 0.10252 0.10957 0.11245 0.11704 0.12184 0.12338 0.12504 0.13450 0.13661 0.14032 0.14150 0.14519 0.15477 0.15647 0.16617 0.17118 0.17577 0.17776 0.18227 0.18764 0.19100 0.19586 0.19625 0.20328 0.21041 0.21363 0.22098 0.22490 0.22839 0.23421 0.23803 0.24888 0.25307 0.25939 0.26793 0.27006 0.27646 0.27936 0.28707 0.29343 0.29447 0.30013 0.30812 0.31146 0.31265 0.31831 0.32634 0.32994 0.33434 0.34194 0.34635 0.34861 0.35319 0.35852 0.36097 0.36193 0.36662 0.37210 0.37488 0.38225 0.38776 0.39211 0.39694 0.40357 0.40676 0.40985 0.41807 0.42253 0.42659 0.43123 0.44464 0.45869 0.46591 0.46954 0.47499 0.48527 0.48903 0.50332 0.50454 0.52294 0.53337 0.55084 0.56665 0.58786 0.60636 0.61195 0.61925 0.62667 0.63979 0.64625 0.64734 0.65823 0.68314 0.69617 0.71495 0.73198 0.73999 0.75537 0.77434 0.79055 0.80269 0.81407 0.83112 0.85307 0.86704 0.87149 0.87615 0.90188 0.90512 0.92047 0.92304 0.92623 0.94249 0.94570 0.94929 0.96247 0.97951 0.99346 1.00407 1.00760 1.02469 1.02755 1.03075 1.04051 1.05107 1.05909 1.07125 1.07860 1.08915 1.09842 1.11127 1.12067 1.12311 1.13111 1.13708 1.15332 1.15995 1.16935 1.17866 1.19836 1.21970 1.22667 1.24627 1.27734 1.30480 1.34160 1.34894 1.38222 1.40532 1.43096 1.47741 1.48636 1.51207 1.80258 1.84882 1.85845 2.18248 22.25154 22.34158 22.42014 22.49704 22.53066 22.54062 22.54696 22.55456 22.56825 22.59151 22.62573 22.63928 22.64261 22.65351 22.66537 22.69014 22.72243 22.76787 22.77447 31.51724 41.58221 52.91658 52.93612 53.06527</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H22F3NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.77198"
                        y3="-0.48873"
                        z3="1.15126"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.15779"
                        y3="1.37681"
                        z3="2.29512"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.80396"
                        y3="1.53104"
                        z3="0.13111"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.31498"
                        y3="0.94642"
                        z3="-0.0553"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.89297"
                        y3="1.9019"
                        z3="0.40621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.71879"
                        y3="1.05895"
                        z3="-0.52857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45863"
                        y3="0.04117"
                        z3="-0.84063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.42652"
                        y3="1.83397"
                        z3="0.60476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96621"
                        y3="0.20188"
                        z3="-0.30025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9637"
                        y3="-1.40318"
                        z3="-0.79302"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.82726"
                        y3="1.7794"
                        z3="-1.8805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.98009"
                        y3="-0.70237"
                        z3="-0.70749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3019"
                        y3="1.2670"
                        z3="0.56967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.29322"
                        y3="-2.09283"
                        z3="-1.98382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.12102"
                        y3="-2.06162"
                        z3="0.45344"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.58345"
                        y3="0.64352"
                        z3="0.75834"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.50749"
                        y3="3.06765"
                        z3="1.07381"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.63036"
                        y3="0.5263"
                        z3="0.60476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3066"
                        y3="-0.54281"
                        z3="-0.2645"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.62698"
                        y3="1.42989"
                        z3="1.02303"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.76612"
                        y3="-3.42551"
                        z3="-1.93671"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.59667"
                        y3="-3.3886"
                        z3="0.50445"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.91859"
                        y3="-4.07599"
                        z3="-0.6917"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.0503"
                        y3="0.72693"
                        z3="1.04078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.14522"
                        y3="0.03756"
                        z3="-0.60729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45418"
                        y3="0.37046"
                        z3="-1.90441"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.14786"
                        y3="1.35998"
                        z3="1.57797"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02444"
                        y3="2.86455"
                        z3="0.61661"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88943"
                        y3="2.02876"
                        z3="-2.05374"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24258"
                        y3="2.71757"
                        z3="-1.86289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.47481"
                        y3="1.15793"
                        z3="-2.7234"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.72736"
                        y3="-1.54271"
                        z3="-1.3631"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.51406"
                        y3="1.95354"
                        z3="0.88646"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.18221"
                        y3="-1.58717"
                        z3="-2.95192"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.8729"
                        y3="-1.52421"
                        z3="1.37585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.16549"
                        y3="-0.2013"
                        z3="0.18438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.50368"
                        y3="0.39228"
                        z3="1.84672"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.65505"
                        y3="0.72597"
                        z3="0.50288"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.58089"
                        y3="3.11759"
                        z3="0.81555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.42575"
                        y3="3.03797"
                        z3="2.19013"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.02794"
                        y3="3.99726"
                        z3="0.71987"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.08198"
                        y3="-1.24919"
                        z3="-0.5767"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.87944"
                        y3="2.24875"
                        z3="1.70391"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.01727"
                        y3="-3.95066"
                        z3="-2.86499"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.71407"
                        y3="-3.89053"
                        z3="1.47148"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.28513"
                        y3="-5.10783"
                        z3="-0.65159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/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-20417.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=000200559-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">000200559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000137 0.000045 0.096205 0.025542</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">-1.648512e-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">2022.2598763456</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.771979"
                                 y3="-0.488734"
                                 z3="1.151256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.157791"
                                 y3="1.37681"
                                 z3="2.295117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.803963"
                                 y3="1.531044"
                                 z3="0.131107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.314983"
                                 y3="0.946419"
                                 z3="-0.055296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.892966"
                                 y3="1.901896"
                                 z3="0.406207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.718787"
                                 y3="1.058954"
                                 z3="-0.528567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.458633"
                                 y3="0.041167"
                                 z3="-0.840628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.426521"
                                 y3="1.833969"
                                 z3="0.60476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.966206"
                                 y3="0.201878"
                                 z3="-0.300245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9637"
                                 y3="-1.403175"
                                 z3="-0.793022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.827261"
                                 y3="1.779401"
                                 z3="-1.880502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.98009"
                                 y3="-0.702369"
                                 z3="-0.707492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.301899"
                                 y3="1.266999"
                                 z3="0.569671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.293221"
                                 y3="-2.092831"
                                 z3="-1.983824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.121016"
                                 y3="-2.061617"
                                 z3="0.453441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.583451"
                                 y3="0.643518"
                                 z3="0.758338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.50749"
                                 y3="3.067645"
                                 z3="1.073815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.630355"
                                 y3="0.526303"
                                 z3="0.604761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.306598"
                                 y3="-0.542807"
                                 z3="-0.264504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.626976"
                                 y3="1.42989"
                                 z3="1.023028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.766117"
                                 y3="-3.425506"
                                 z3="-1.936708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.596668"
                                 y3="-3.388598"
                                 z3="0.504447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.918585"
                                 y3="-4.075989"
                                 z3="-0.691704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.050295"
                                 y3="0.726927"
                                 z3="1.040777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.145224"
                                 y3="0.037556"
                                 z3="-0.607294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.454179"
                                 y3="0.370463"
                                 z3="-1.904414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.147861"
                                 y3="1.359975"
                                 z3="1.577971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.024444"
                                 y3="2.864554"
                                 z3="0.616606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.889432"
                                 y3="2.028763"
                                 z3="-2.053742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.242581"
                                 y3="2.717568"
                                 z3="-1.862893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.474809"
                                 y3="1.157931"
                                 z3="-2.723399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.72736"
                                 y3="-1.542709"
                                 z3="-1.363096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.514063"
                                 y3="1.95354"
                                 z3="0.88646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.182207"
                                 y3="-1.587166"
                                 z3="-2.951924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.872895"
                                 y3="-1.524205"
                                 z3="1.375852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.165485"
                                 y3="-0.201301"
                                 z3="0.184383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.503677"
                                 y3="0.392283"
                                 z3="1.846717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.655055"
                                 y3="0.725969"
                                 z3="0.502881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.580891"
                                 y3="3.117593"
                                 z3="0.815548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.425749"
                                 y3="3.037974"
                                 z3="2.190125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.027936"
                                 y3="3.997263"
                                 z3="0.719868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.081983"
                                 y3="-1.249186"
                                 z3="-0.576697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.879438"
                                 y3="2.248754"
                                 z3="1.703914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.017271"
                                 y3="-3.95066"
                                 z3="-2.864992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.714067"
                                 y3="-3.890529"
                                 z3="1.471476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.285135"
                                 y3="-5.107828"
                                 z3="-0.651587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.272861 0.000000 2.263014 2.263684 0.000000 7.330789 6.899745 7.145343 0.000000 10.954965 10.240186 10.706890 3.732008 0.000000 8.792625 8.373452 8.561268 1.485704 2.512252 0.000000 6.562692 6.569708 6.510308 1.472944 4.967919 2.498313 0.000000 9.502947 8.761091 9.247591 2.383697 1.481384 1.544657 3.756547 0.000000 5.067470 5.068111 5.035538 2.412087 6.141582 3.790235 1.532321 4.772715 0.000000 7.070063 7.398484 7.434038 2.487616 5.272644 3.035185 1.530844 4.300975 2.558039 0.000000 9.395899 9.019918 8.866018 2.512413 3.084020 1.535753 3.116600 2.557072 4.401839 3.845031 0.000000 4.228357 4.841119 4.507037 3.741840 7.433803 5.021326 2.553026 6.114447 1.418264 3.027267 5.535861 0.000000 4.837608 4.225769 4.531075 2.709507 6.229460 4.173167 2.567310 4.762420 1.415601 3.757619 4.828651 2.443256 0.000000 7.894232 8.483119 8.244721 3.599546 5.884578 3.752834 2.560739 5.164445 3.633887 1.414998 4.166309 3.778488 4.954134 0.000000 7.104526 7.391750 7.808101 3.056913 5.471679 3.640766 2.556378 4.529221 3.169850 1.418437 4.807492 3.579410 4.118703 2.443540 0.000000 11.418501 10.875371 11.439157 4.355866 1.477931 3.167809 5.402155 2.468422 6.649335 5.285619 3.981242 7.820948 6.916095 5.780409 5.227241 0.000000 11.827098 10.867324 11.454205 4.832350 1.477265 3.792009 6.189961 2.464224 7.211754 6.642239 4.191800 8.570293 7.061463 7.330739 6.777562 2.445749 0.000000 2.432182 2.431815 2.440988 5.006849 8.635895 6.471457 4.363981 7.177011 2.832310 5.175135 7.031898 2.440290 2.443679 6.148352 5.412555 9.215831 9.496244 0.000000 2.843484 3.696418 3.270198 4.860100 8.582498 6.240243 3.853558 7.193023 2.456271 4.388053 6.754874 1.407594 2.826670 5.149463 4.735609 9.026990 9.618451 1.415428 0.000000 3.686272 2.833029 3.301364 4.115285 7.559946 5.578729 3.862997 6.081369 2.453003 4.921102 6.188808 2.821292 1.409927 6.067839 5.153881 8.252245 8.297853 1.413572 2.451766 0.000000 8.659275 9.429267 9.281668 4.780895 6.606637 4.795917 3.863771 6.072732 4.827164 2.457990 5.312273 4.791713 6.141194 1.414876 2.826510 6.196149 8.076022 7.155262 6.069486 7.185692 0.000000 7.945095 8.458033 8.894470 4.380072 6.234145 4.701807 3.855858 5.534766 4.484124 2.454787 5.823277 4.634417 5.484572 2.821805 1.410576 5.675990 7.569794 6.531331 5.721174 6.428524 2.447307 0.000000 8.683874 9.419619 9.578809 5.098425 6.766643 5.199478 4.370882 6.235567 5.174496 2.840071 6.043552 5.155699 6.364755 2.448177 2.450544 6.148789 8.187112 7.324797 6.322058 7.342829 1.412944 1.416656 0.000000 1.418050 1.416782 1.429027 6.462686 10.032531 7.932951 5.861590 8.559910 4.330566 6.638395 8.467435 3.811232 3.816293 7.572281 6.797501 10.637823 10.814198 1.498863 2.521203 2.523281 8.518896 7.836282 8.639142 0.000000 9.104174 8.897058 9.102950 2.116723 2.749100 1.109640 2.696707 2.185247 4.126153 2.620925 2.180868 5.179418 4.761689 3.140589 3.103080 2.859561 4.193789 6.900465 6.486936 6.157502 3.957534 3.920781 4.293369 8.387962 0.000000 6.988589 7.081172 6.682412 2.119421 5.233267 2.737777 1.113596 4.156034 2.149249 2.154204 2.759927 2.917063 3.163650 2.603481 3.452414 5.785693 6.456051 4.796213 4.203191 4.380162 4.016417 4.608517 4.835916 6.253035 3.005839 0.000000 9.119395 8.336572 9.069610 2.489585 2.170737 2.170765 3.849782 1.117793 4.668451 4.245841 3.498534 5.981010 4.563516 5.296031 4.132791 2.667810 2.956038 6.898287 6.976771 5.801861 6.096147 5.109560 6.017661 8.240090 2.554248 4.512434 0.000000 9.429075 8.484088 8.941741 2.655739 2.112428 2.159870 4.083924 1.106305 4.884235 4.944414 2.729833 6.286616 4.612118 5.859611 5.283637 3.391402 2.532944 7.053645 7.243518 5.844826 6.904177 6.415063 7.148828 8.363658 3.082927 4.379760 1.789752 0.000000 10.485832 10.059317 9.949030 3.434100 2.659798 2.153392 4.146392 2.705525 5.476265 4.682683 1.104717 6.612319 5.866217 4.871626 5.539071 3.563201 3.671376 8.116170 7.848388 7.231095 5.854162 6.414741 6.558001 9.549322 2.571179 3.817489 3.766503 2.928739 0.000000 9.143229 8.593729 8.374410 2.695332 3.583110 2.181330 3.374999 2.876069 4.366564 4.445299 1.105585 5.555346 4.537054 4.904676 5.428068 4.725881 4.405274 6.736641 6.631612 5.805105 6.161966 6.580788 6.901382 8.098147 3.094149 2.951103 3.808167 2.604003 1.795270 0.000000 9.259264 9.137286 8.765015 2.916969 4.024351 2.210568 2.976064 3.526957 4.315819 3.545288 1.104954 5.231704 5.011959 3.537029 4.721288 4.695825 5.221398 6.982022 6.508713 6.335447 4.704149 5.644559 5.641905 8.425080 2.486483 2.318143 4.358395 3.790817 1.791074 1.796349 0.000000 4.877681 5.802928 5.319708 4.142698 7.669710 5.218555 2.749582 6.468145 2.180044 2.754316 5.661157 1.095381 3.436723 3.132387 3.417941 7.920103 8.918349 3.431423 2.168110 3.916534 4.009780 4.236058 4.490121 4.687403 5.177890 2.951672 6.390871 6.776638 6.691843 5.844672 5.177075 0.000000 5.803490 4.886834 5.360233 2.290547 5.428561 3.640591 2.754295 3.952449 2.163567 4.033854 4.341756 3.426919 1.091961 5.279955 4.356888 6.237968 6.126617 3.439133 3.918510 2.181115 6.488731 5.756697 6.690560 4.701680 4.392343 3.351508 3.773618 3.663850 5.295396 3.967590 4.753676 4.330860 0.000000 8.148825 8.747123 8.248326 3.850602 6.100847 3.903292 2.762716 5.421357 3.853279 2.177718 3.897168 3.977495 5.169011 1.097834 3.438802 6.173568 7.522095 6.346457 5.335005 6.277957 2.179704 3.919622 3.441669 7.755048 3.462723 2.336582 5.750599 5.995503 4.605512 4.565207 3.042795 3.315408 5.490640 0.000000 6.728818 6.755006 7.447440 2.889223 5.370228 3.702275 2.744956 4.288697 3.028359 2.174145 5.033607 3.627018 3.629115 3.433283 1.096001 5.222038 6.531140 5.007836 4.595875 4.593502 3.922479 2.181549 3.446717 6.345396 3.396387 3.811199 3.678970 4.946395 5.786639 5.509823 5.154012 3.776706 3.775959 4.339272 0.000000 10.983878 10.654373 11.105523 4.025056 2.132348 2.843039 4.823266 2.709804 6.164013 4.478261 3.695162 7.218431 6.643147 4.824255 4.459921 1.103557 3.405006 8.835889 8.490837 8.005408 5.142978 4.795598 5.130604 10.293550 2.182947 5.185209 2.906970 3.764351 3.407448 4.610261 4.188370 7.190645 6.115024 5.255811 4.647150 0.000000 11.331385 10.716215 11.493599 4.633560 2.174159 3.720489 5.726917 2.817001 6.819464 5.550071 4.793690 7.983045 6.979387 6.211021 5.212539 1.119845 2.784772 9.219054 9.107831 8.237877 6.546692 5.600131 6.265933 10.589988 3.422032 6.290381 2.560961 3.711050 4.527409 5.459204 5.535903 8.144629 6.290692 6.754278 5.033764 1.797240 0.000000 12.503082 11.965744 12.490536 5.373689 2.120639 4.082765 6.377273 3.414890 7.681361 6.213223 4.630577 8.835773 7.975606 6.548175 6.196666 1.104713 2.669516 10.287852 10.071405 9.323205 6.862074 6.520502 6.849816 11.717702 3.745039 6.661255 3.722659 4.215189 3.985256 5.388254 5.298106 8.882210 7.283565 6.873015 6.265679 1.783281 1.800809 0.000000 12.872905 11.958934 12.504807 5.762131 2.120040 4.578262 7.049068 3.412063 8.167317 7.387671 4.811360 9.497482 8.100835 7.933754 7.534293 2.668184 1.105163 10.537019 10.598466 9.363557 8.577244 8.201816 8.703823 11.876468 4.828552 7.244413 3.931438 3.570983 4.081951 5.114196 5.764055 9.771998 7.190161 8.091625 7.378445 3.662895 3.106608 2.413115 0.000000 11.785840 10.713627 11.515938 5.129807 2.181031 4.316880 6.545117 2.821334 7.423104 6.966552 4.990606 8.788219 7.143072 7.799025 6.895841 2.794334 1.119692 9.530734 9.751978 8.294241 8.497072 7.668390 8.438816 10.789321 4.693491 6.971182 2.894683 2.876161 4.624844 5.163543 6.032025 9.207334 6.177128 8.114200 6.496537 3.818853 2.669023 3.115020 1.797263 0.000000 11.702497 10.634718 11.124698 4.867705 2.123008 3.940104 6.242145 2.693997 7.167658 6.926152 4.064949 8.557822 6.895195 7.638540 7.214224 3.399659 1.104283 9.328816 9.541786 8.079665 8.531961 8.146837 8.765729 10.600416 4.580965 6.399983 3.350569 2.303839 3.586655 4.008301 5.141629 8.981317 5.909172 7.710871 6.941274 4.234809 3.806836 3.660050 1.787356 1.800041 0.000000 2.533810 4.037392 3.346025 5.849768 9.562695 7.181943 4.727776 8.202397 3.448199 5.052665 7.655710 2.175792 3.920997 5.620014 5.365858 9.939077 10.645056 2.179948 1.094375 3.442908 6.386413 6.163849 6.634068 2.731094 7.340924 4.996285 7.982541 8.297478 8.744717 7.575589 7.307124 2.499766 5.012817 5.785121 5.332813 9.337718 10.022586 10.970447 11.606205 10.790367 10.592305 0.000000 4.020705 2.510119 3.397304 4.731180 7.887624 6.143266 4.742452 6.414461 3.444824 5.860118 6.755349 3.915716 2.176920 7.061151 6.012205 8.665529 8.450335 2.176890 3.442375 1.094478 8.187340 7.297533 8.292309 2.732824 6.821117 5.259374 6.093777 6.034672 7.745061 6.259151 7.032706 5.010891 2.519996 7.272418 5.331308 8.545907 8.587403 9.729744 9.541588 8.356758 8.157953 4.345444 0.000000 9.422717 10.319408 10.009865 5.689375 7.295394 5.572005 4.739418 6.891088 5.720370 3.448587 5.870171 5.584362 7.073738 2.179962 3.922213 6.852199 8.772254 7.998629 6.835172 8.101608 1.095708 3.441793 2.179134 9.331953 4.719676 4.694472 7.015768 7.719007 6.317960 6.746868 5.130993 4.698530 7.439128 2.508185 5.018171 5.767810 7.294956 7.397464 9.183311 9.274316 9.224143 7.052316 9.126083 0.000000 8.228951 8.697452 9.365405 5.087865 6.692711 5.432036 4.730769 6.037679 5.202947 3.446438 6.680050 5.344068 6.042301 3.917643 2.175551 6.003189 7.935010 6.987306 6.279168 6.881324 3.440156 1.095839 2.180727 8.201402 4.668977 5.580323 5.443795 6.933905 7.224776 7.420532 6.607772 5.038896 6.281715 5.015458 2.513206 5.213377 5.731006 6.831075 8.557452 7.892857 8.588592 6.690732 7.671057 4.347471 0.000000 9.460621 10.301978 10.493843 6.160411 7.553538 6.183234 5.466626 7.146308 6.235995 3.935816 7.016983 6.132156 7.415976 3.442231 3.443205 6.778256 8.955386 8.265281 7.228882 8.347151 2.179707 2.183152 1.095746 9.524547 5.216962 5.910469 6.895484 8.106403 7.447868 7.918705 6.602130 5.414465 7.750098 4.347765 4.352848 5.750589 6.844834 7.379850 9.394869 9.181115 9.607629 7.445463 9.291959 2.511962 2.513032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H22F3NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.897536"
                                 y3="0.371342"
                                 z3="-0.660498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.386521"
                                 y3="-1.770305"
                                 z3="-1.224513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.816484"
                                 y3="-1.234146"
                                 z3="0.93232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.282578"
                                 y3="-0.793439"
                                 z3="0.250391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.804127"
                                 y3="-1.931172"
                                 z3="-0.231417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.726699"
                                 y3="-0.788611"
                                 z3="0.599399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.501562"
                                 y3="0.33033"
                                 z3="0.79511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.324878"
                                 y3="-1.892207"
                                 z3="-0.300725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.968326"
                                 y3="0.045471"
                                 z3="0.469084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9903"
                                 y3="1.676941"
                                 z3="0.255428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.971754"
                                 y3="-1.059579"
                                 z3="2.091063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.943165"
                                 y3="1.055545"
                                 z3="0.671352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.380859"
                                 y3="-1.227485"
                                 z3="0.007212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.430538"
                                 y3="2.691915"
                                 z3="1.137606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.020483"
                                 y3="1.915012"
                                 z3="-1.142562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.448727"
                                 y3="-0.859792"
                                 z3="-1.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.357688"
                                 y3="-3.260508"
                                 z3="-0.561185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.706224"
                                 y3="-0.47742"
                                 z3="-0.033388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.305659"
                                 y3="0.799419"
                                 z3="0.42777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.742924"
                                 y3="-1.490009"
                                 z3="-0.245288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.888022"
                                 y3="3.933264"
                                 z3="0.635975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.480365"
                                 y3="3.14968"
                                 z3="-1.646375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.913574"
                                 y3="4.164333"
                                 z3="-0.757712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.160752"
                                 y3="-0.768179"
                                 z3="-0.248785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.152269"
                                 y3="0.196644"
                                 z3="0.317507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.603495"
                                 y3="0.345244"
                                 z3="1.903931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.949153"
                                 y3="-1.734723"
                                 z3="-1.341634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.930163"
                                 y3="-2.866171"
                                 z3="0.044973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.04736"
                                 y3="-1.26908"
                                 z3="2.230993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.394164"
                                 y3="-1.943001"
                                 z3="2.420114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.699653"
                                 y3="-0.20016"
                                 z3="2.730033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.632765"
                                 y3="2.05068"
                                 z3="1.007831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.623499"
                                 y3="-1.997153"
                                 z3="-0.155259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.418175"
                                 y3="2.512191"
                                 z3="2.220558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.686585"
                                 y3="1.125588"
                                 z3="-1.825599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.083643"
                                 y3="0.130704"
                                 z3="-0.697731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.26106"
                                 y3="-0.954479"
                                 z3="-2.11934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.540713"
                                 y3="-0.885445"
                                 z3="-0.854178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.451531"
                                 y3="-3.254429"
                                 z3="-0.403525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.16674"
                                 y3="-3.574461"
                                 z3="-1.618863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.921078"
                                 y3="-4.023802"
                                 z3="0.106793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.051205"
                                 y3="1.586233"
                                 z3="0.578574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.055672"
                                 y3="-2.472522"
                                 z3="-0.612355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.225592"
                                 y3="4.712768"
                                 z3="1.328071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.499211"
                                 y3="3.326028"
                                 z3="-2.727767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.267833"
                                 y3="5.124331"
                                 z3="-1.149585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.2046095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,23,21,22,14,15,12,13,19,20,8,6,10,9,18,7,24,1,2,3,5,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:46FFFONCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s7;s7;s6;s9;s9;s10;s10;s5;s5;;s12s18;s13s18;s14;s15;s21s22;s1s2s3s18;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3308876 0.1065997 0.0884690</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= 17766 NPrTT= 90670 LenC2= 14626 LenP2D= 45206.</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= 284 RedAO= T EigKep= 6.51D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 264 265 266 266 266 MxSgAt= 46 MxSgA2= 46.</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">-1164.88811134285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.03227574701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144164404160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25501851547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222742768464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.27395145588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018932940406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28259650665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008645050773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28458860945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001992102796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28467055147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081942022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28468163303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011081562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463053602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051097014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463075435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463084257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463101255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463102449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463102541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463102552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28463102548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1165.28463103</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.159570123952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.771085426695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.423970795371e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769595.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264490 IEndB=      264490 NGot=   939524096 MDV=   120328922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328922 LenY=   120247825</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523348 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=830518690.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 3.56D+02 7.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 8.58D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 4.23D-01 5.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.81D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.47D-08 1.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.76D-12 1.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 9.72D-16 4.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 653 with 141 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 214.06 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">245.281 15.609 228.304 3.296 5.810 168.584</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.763 36.869 418.405 17.336 29.224 324.350</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">PT5176.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 03:59:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-24.29799 -24.29745 -24.29014 -18.76913 -13.99384 -10.14505 -9.96996 -9.94987 -9.94173 -9.93392 -9.92843 -9.92730 -9.92515 -9.92141 -9.91920 -9.91914 -9.91880 -9.91839 -9.91753 -9.91623 -9.91494 -9.91328 -9.91261 -9.88345 -1.17909 -1.10614 -1.09755 -0.93862 -0.83831 -0.80469 -0.78901 -0.74227 -0.70660 -0.69688 -0.68992 -0.68574 -0.64866 -0.63870 -0.62894 -0.60696 -0.57453 -0.55991 -0.55616 -0.55482 -0.52617 -0.51037 -0.50755 -0.50538 -0.50381 -0.47331 -0.45876 -0.44803 -0.42977 -0.42344 -0.41908 -0.41409 -0.40818 -0.40566 -0.39724 -0.39185 -0.38807 -0.38476 -0.38189 -0.38111 -0.38037 -0.36441 -0.35843 -0.35169 -0.35007 -0.34721 -0.34058 -0.33532 -0.33483 -0.33090 -0.32979 -0.32564 -0.32466 -0.32134 -0.31762 -0.31075 -0.30686 -0.29925 -0.26648 -0.24822 -0.24313 -0.23894 -0.23190 -0.21498 -0.16459</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07178 -0.05597 -0.05515 -0.04695 0.03773 0.04242 0.04925 0.05208 0.07475 0.07924 0.08683 0.08830 0.09119 0.09885 0.10253 0.10958 0.11246 0.11704 0.12184 0.12338 0.12505 0.13450 0.13661 0.14032 0.14151 0.14519 0.15477 0.15647 0.16617 0.17119 0.17577 0.17776 0.18226 0.18764 0.19099 0.19585 0.19625 0.20327 0.21041 0.21362 0.22098 0.22490 0.22839 0.23422 0.23802 0.24889 0.25304 0.25939 0.26794 0.27008 0.27647 0.27937 0.28709 0.29346 0.29449 0.30014 0.30813 0.31147 0.31267 0.31831 0.32632 0.32993 0.33429 0.34193 0.34636 0.34861 0.35316 0.35851 0.36099 0.36193 0.36661 0.37207 0.37488 0.38226 0.38776 0.39211 0.39695 0.40355 0.40679 0.40988 0.41806 0.42251 0.42659 0.43123 0.44462 0.45870 0.46591 0.46956 0.47501 0.48528 0.48904 0.50335 0.50454 0.52295 0.53339 0.55088 0.56667 0.58786 0.60636 0.61196 0.61927 0.62667 0.63977 0.64624 0.64732 0.65816 0.68315 0.69617 0.71505 0.73201 0.74000 0.75536 0.77435 0.79055 0.80268 0.81406 0.83111 0.85307 0.86704 0.87150 0.87617 0.90189 0.90512 0.92047 0.92304 0.92623 0.94249 0.94570 0.94929 0.96248 0.97951 0.99345 1.00406 1.00759 1.02466 1.02753 1.03075 1.04053 1.05107 1.05907 1.07126 1.07862 1.08915 1.09842 1.11130 1.12068 1.12313 1.13111 1.13710 1.15332 1.15994 1.16935 1.17866 1.19836 1.21971 1.22665 1.24624 1.27734 1.30480 1.34161 1.34894 1.38221 1.40533 1.43096 1.47742 1.48636 1.51206 1.80259 1.84882 1.85845 2.18248 22.25154 22.34159 22.42014 22.49704 22.53066 22.54062 22.54696 22.55456 22.56824 22.59151 22.62573 22.63929 22.64261 22.65351 22.66538 22.69014 22.72242 22.76787 22.77447 31.51724 41.58220 52.91658 52.93612 53.06527</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.168894 -0.168184 -0.169219 -0.318047 -0.098933 0.061614 -0.274594 -0.404602 0.390014 0.474457 -0.717529 -0.372032 -0.410754 -0.449168 -0.359746 -0.617046 -0.613786 0.288540 -0.344014 -0.337227 -0.223854 -0.226608 -0.241226 0.251633 0.206983 0.214287 0.209013 0.212096 0.258115 0.218165 0.206775 0.253182 0.290286 0.234089 0.255123 0.226479 0.191781 0.223160 0.221124 0.190742 0.227879 0.259788 0.259787 0.229372 0.229440 0.231539</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F F F O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.168894 -0.168184 -0.169219 -0.318047 -0.098933 0.268597 -0.060308 0.016507 0.390014 0.474457 -0.034474 -0.118851 -0.120469 -0.215079 -0.104624 0.024374 0.025960 0.288540 -0.084226 -0.077440 0.005518 0.002832 -0.009687 0.251633</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31116825e+00 6.78942720e-01 8.46362548e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.45280559e+02 1.56091688e+01 2.28304479e+02 3.29600168e+00 5.81006582e+00 1.68584050e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0803 -0.0010 -0.0007 -0.0005 1.9049 4.0490 13.3592 16.5550 19.6437</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">13.3170 16.3463 19.4489 26.1344 26.9069 38.0682 47.1992 56.5609 79.6002 103.0101 139.9355 159.9796 177.4148 189.5290 203.2469 214.6547 222.4601 226.6723 236.8895 275.2416 309.6208 330.5794 344.9667 362.6419 373.0571 384.4552 401.9908 403.5509 417.5029 433.9986 453.2409 488.0495 501.7825 515.6340 555.4572 567.9525 607.4705 615.1543 631.5209 636.7925 698.1574 705.8904 736.3115 769.8243 801.2382 819.1737 830.9332 852.9985 857.2501 862.5875 882.5664 899.9755 917.3485 930.0740 973.4388 979.2739 980.8975 989.9566 990.6568 995.2937 997.1277 999.9878 1020.9284 1025.8388 1030.5645 1035.1054 1040.6202 1058.2184 1079.7378 1081.5582 1093.5325 1129.5578 1137.6222 1146.2809 1173.2239 1176.7502 1185.9821 1196.6890 1206.9246 1214.8191 1263.1362 1267.4402 1278.4164 1279.3381 1287.9635 1309.0304 1322.0131 1335.6446 1339.8005 1368.3513 1372.6634 1380.8976 1386.1151 1406.9304 1420.8480 1442.2712 1442.6517 1462.2159 1463.0785 1468.9288 1472.3524 1477.1227 1478.6264 1480.6629 1487.1116 1505.1818 1584.0703 1594.4112 1610.5487 1624.3518 2854.1916 2863.1494 2886.8466 2929.9070 2974.2678 2979.4279 3018.9084 3027.0852 3034.2431 3076.9019 3078.6630 3084.0009 3086.5631 3111.9261 3126.7686 3137.9534 3139.9392 3149.1303 3157.8818 3165.0662 3166.5979 3189.6595</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.0799 4.5102 4.2407 4.2951 3.9275 4.3204 4.2489 3.9344 4.2136 3.6894 5.0794 4.4332 3.8399 2.5460 1.6186 3.8163 1.1135 3.4676 1.2666 4.6128 3.3354 4.1435 6.2266 6.5763 6.5118 2.0161 2.8246 2.9051 3.0375 2.4752 5.8090 3.1370 3.7256 10.2068 4.6774 4.0700 6.9584 6.3466 7.1543 5.7061 5.0624 1.6719 4.4099 2.2338 2.6983 4.0977 3.0623 1.7793 1.2899 1.5214 2.2376 2.4775 1.4235 1.5324 2.3968 1.4449 2.4739 4.0949 5.3724 2.6610 2.1024 1.3929 6.7610 2.3242 2.6567 1.5706 2.0801 2.5560 1.4478 1.6107 1.3934 1.3901 1.7923 1.8181 1.0957 1.9024 1.1135 1.4818 2.1613 1.7368 2.2370 1.6606 1.6922 1.6709 2.4447 1.2608 1.4084 1.2857 1.3194 1.4789 1.2716 5.1178 6.3529 3.6049 1.1403 1.6369 1.3681 1.0568 1.0683 1.0532 1.0555 1.0711 1.0607 2.2519 1.0535 2.6735 7.5605 6.0878 6.0654 6.3141 1.0565 1.0581 1.0674 1.0812 1.0825 1.0362 1.0730 1.0732 1.0907 1.1006 1.1003 1.1005 1.0992 1.0882 1.0858 1.0909 1.0888 1.0960 1.0902 1.1014 1.0960 1.0946</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0005 0.0007 0.0009 0.0017 0.0017 0.0037 0.0056 0.0074 0.0157 0.0231 0.0586 0.0668 0.0712 0.0539 0.0394 0.1036 0.0325 0.1050 0.0419 0.2059 0.1884 0.2668 0.4366 0.5095 0.5340 0.1756 0.2689 0.2787 0.3119 0.2747 0.7031 0.4402 0.5527 1.5989 0.8503 0.7735 1.5129 1.4150 1.6811 1.3633 1.4538 0.4908 1.4086 0.7800 1.0206 1.6201 1.2458 0.7628 0.5585 0.6670 1.0269 1.1823 0.7058 0.7810 1.3381 0.8164 1.4024 2.3644 3.1065 1.5531 1.2316 0.8206 4.1519 1.4411 1.6624 0.9915 1.3272 1.6864 0.9945 1.1101 0.9817 1.0450 1.3667 1.4075 0.8886 1.5521 0.9228 1.2503 1.8549 1.5101 2.1029 1.5717 1.6295 1.6113 2.3893 1.2729 1.4503 1.3513 1.3954 1.6315 1.4117 5.7499 7.1915 4.2042 1.3564 2.0062 1.6776 1.3313 1.3474 1.3390 1.3482 1.3770 1.3664 2.9088 1.3727 3.5687 11.1777 9.1183 9.2696 9.8157 5.0711 5.1107 5.2411 5.4685 5.6421 5.4193 5.7615 5.7943 5.9161 6.1389 6.1445 6.1672 6.1697 6.2092 6.2547 6.3291 6.3247 6.4038 6.4057 6.5007 6.4751 6.5614</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0054 0.0588 0.0122 0.1274 0.0405 0.2537 0.5800 0.3454 1.4249 0.6261 0.8171 2.5985 1.2804 1.2790 0.4318 0.8104 0.8173 0.0676 0.6778 1.0846 2.0912 9.2957 11.6119 2.7131 3.1595 2.3429 0.2247 0.4832 3.2035 3.4485 0.9423 11.3367 12.4279 0.3041 2.6375 11.0709 1.8708 1.3048 0.1865 21.8579 4.2853 60.8086 3.9479 48.5434 69.4797 13.7484 5.6005 11.5716 1.8379 4.7183 28.7926 14.4090 3.0180 8.8579 111.3668 9.8494 122.4927 107.5631 38.4740 33.0409 57.3958 4.2386 122.2457 23.2798 31.0800 28.5910 48.9203 161.5255 16.6107 12.4938 18.0418 8.6627 8.2208 1.8763 0.8054 5.4344 1.2063 7.7550 1.9322 1.8984 22.1183 24.4754 208.3646 56.7109 145.3623 1.3235 3.6803 1.2984 6.2375 6.8347 38.3343 9.2734 1.1364 16.7455 3.0329 8.5043 5.8744 8.3295 10.1577 0.0407 14.7408 8.9179 28.6031 8.7302 12.7131 0.8123 1.2047 1.0183 3.0465 47.9330 68.3171 143.2211 116.8826 27.6819 27.5582 19.3867 41.9935 45.3711 22.9620 15.6261 43.4907 60.6692 13.6982 8.8612 0.1732 11.2800 5.0185 29.7645 2.0364 23.5351 3.6730 1.5027</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7353 -4.8966 2.9959</array>
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                  <bond atomRefs2="a17 a39" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a20 a43" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.2046095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
