<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.8807"
                        y3="0.5001"
                        z3="0.0540"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2504"
                        y3="1.3571"
                        z3="1.2736"/>
                  <atom elementType="N" id="a3" x3="1.5684" y3="3.0113" z3="0.0853"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2811"
                        y3="-2.5598"
                        z3="-0.3346"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5748"
                        y3="-0.6001"
                        z3="0.2600"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6464"
                        y3="-1.5216"
                        z3="0.0945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5973"
                        y3="-1.2676"
                        z3="-0.0107"/>
                  <atom elementType="C" id="a8" x3="1.9123" y3="1.6053" z3="0.2631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0820"
                        y3="-2.7435"
                        z3="-0.2785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6635"
                        y3="0.7838"
                        z3="0.6394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5767"
                        y3="3.1686"
                        z3="-0.9800"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7646"
                        y3="3.8005"
                        z3="-0.2138"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9676"
                        y3="-0.8094"
                        z3="0.0062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0464"
                        y3="-1.4335"
                        z3="0.2266"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8509"
                        y3="-3.8860"
                        z3="-0.5270"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8281"
                        y3="-2.5681"
                        z3="-0.0190"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.2049"
                        y3="4.6229"
                        z3="-1.1816"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7832"
                        y3="3.7092"
                        z3="0.9035"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2375"
                        y3="-3.7745"
                        z3="-0.3898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5361"
                        y3="-0.2759"
                        z3="-1.1489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.7170"
                        y3="-0.9017"
                        z3="1.1776"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.8588"
                        y3="0.1668"
                        z3="-1.1326"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.0398"
                        y3="-0.4591"
                        z3="1.1938"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6106"
                        y3="0.0752"
                        z3="0.0387"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5982"
                        y3="1.4622"
                        z3="1.1033"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3589"
                        y3="1.2010"
                        z3="-0.6525"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9478"
                        y3="-3.2791"
                        z3="-0.5803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3545"
                        y3="2.6433"
                        z3="-0.7471"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9416"
                        y3="2.7561"
                        z3="-1.9299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5197"
                        y3="4.8646"
                        z3="-0.2903"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2262"
                        y3="3.4994"
                        z3="-1.1627"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5434"
                        y3="-0.5182"
                        z3="0.5278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3920"
                        y3="-4.8256"
                        z3="-0.8155"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.6959"
                        y3="4.6869"
                        z3="-1.8030"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9805"
                        y3="5.1879"
                        z3="-1.7079"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.0215"
                        y3="5.1217"
                        z3="-0.2330"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5543"
                        y3="4.4752"
                        z3="0.7625"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3022"
                        y3="2.7459"
                        z3="0.9197"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3276"
                        y3="3.8833"
                        z3="1.8844"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.9082"
                        y3="-2.5073"
                        z3="0.0847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.8636"
                        y3="-4.6437"
                        z3="-0.5747"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.9628"
                        y3="-0.1964"
                        z3="-2.0695"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.2863"
                        y3="-1.3151"
                        z3="2.0864"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.3035"
                        y3="0.5833"
                        z3="-2.0316"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6254"
                        y3="-0.5301"
                        z3="2.1056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 F 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.2252031999998</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/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;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-11838.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=000050970.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 10 8 11 12 7 9 27 6 7 10 9 14 13 10 25 26 15 17 28 29 18 30 31 20 21 16 32 19 33 19 40 34 35 36 37 38 39 41 22 42 23 43 24 44 24 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3394 1.2514 1.4583 1.4639 1.464 1.3692 1.3766 1.0111 1.423 1.3757 1.4377 1.3967 1.409 1.445 1.5414 1.094 1.096 1.3994 1.5146 1.0942 1.098 1.5147 1.0946 1.0973 1.3936 1.3937 1.3995 1.0842 1.3978 1.0847 1.3934 1.0868 1.0962 1.0944 1.0954 1.096 1.0943 1.0955 1.0871 1.3949 1.0874 1.395 1.0873 1.3948 1.086 1.3948 1.086</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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 11 7 7 9 6 6 7 5 5 9 4 4 5 3 3 3 10 10 25 4 4 6 2 2 5 3 3 3 17 17 28 3 3 3 18 18 30 7 7 20 6 6 16 9 9 19 14 14 19 11 11 11 34 34 35 12 12 12 37 37 38 15 15 16 13 13 22 13 13 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 12 12 9 27 27 7 10 10 9 14 14 5 13 13 10 25 26 25 26 26 6 15 15 5 8 8 17 28 29 28 29 29 18 30 31 30 31 31 20 21 21 16 32 32 19 33 33 19 40 40 34 35 36 35 36 36 37 38 39 38 39 39 16 41 41 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">110.6138 110.6075 110.2991 110.1808 125.2139 124.6052 107.7286 127.4147 124.8567 107.0551 134.1766 118.7683 107.9209 121.4021 130.677 110.6428 111.5671 110.4804 104.5212 109.7228 109.7464 107.1146 130.2254 122.66 121.9817 118.113 119.9052 111.4899 111.7174 111.349 106.2835 109.0967 106.6546 111.4867 110.826 111.8678 105.1063 109.7821 107.4833 119.9047 119.918 120.1773 119.1988 122.2973 118.4973 117.548 121.4646 120.9874 120.7864 119.539 119.6742 109.4656 112.6906 111.8829 106.2371 107.1258 109.1375 109.6398 112.5143 111.7921 106.4663 107.261 108.8981 121.0385 119.3969 119.5645 119.9096 120.9726 119.1177 119.9105 120.9768 119.1128 120.004 120.0212 119.9748 119.9982 120.0228 119.979 119.9916 120.008 120.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 9 9 27 27 7 7 27 27 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 9 9 4 4 5 5 3 3 25 25 26 26 4 4 6 6 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 21 21 7 7 20 20 6 6 32 32 9 9 33 33 14 14 40 40 13 13 42 42 13 13 43 43 20 20 44 44 21 21 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">10 25 26 10 25 26 17 28 29 17 28 29 18 30 31 18 30 31 5 13 5 13 6 15 6 15 9 14 9 14 4 13 4 13 2 8 2 8 4 15 4 15 16 32 16 32 20 21 20 21 2 5 2 5 2 5 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 22 42 22 42 23 43 23 43 19 40 19 40 16 41 16 41 15 41 15 41 24 44 24 44 24 45 24 45 1 23 1 23 1 22 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-59.9935 -175.9074 61.7192 177.4975 61.5836 -60.7898 -179.9986 61.2392 -57.8986 -57.3098 -176.072 64.7903 -59.9946 -176.699 63.3661 177.3129 60.6085 -59.3264 0.0042 179.9797 -179.9892 -0.0137 -0.0076 -179.9978 179.9858 -0.0043 -0.0055 179.9986 -179.9771 0.027 0.0009 -179.9716 179.9734 0.0009 -150.0525 29.9955 29.9805 -149.9715 0.008 179.999 -179.9954 -0.0043 -179.9904 0.9616 0.0141 -179.0339 -89.9737 90.0495 89.9956 -89.9812 -29.5225 150.4314 90.6994 -89.3467 -151.6801 28.2737 179.9855 -0.0261 -0.0033 179.9851 -166.5876 75.4286 -47.9979 -44.6295 -162.6134 73.9601 70.0221 -47.9618 -171.3883 -167.2648 74.4596 -48.45 -47.1311 -165.4067 71.6837 68.196 -50.0796 -172.9892 -179.9822 -0.0701 -0.0054 179.9067 179.9892 0.0178 0.0124 -179.959 -0.0166 -179.783 179.0678 -0.6987 0.0011 179.9431 -179.9874 -0.0454 0.0089 -179.933 179.7751 -0.1668 -0.0008 179.9708 -179.9144 0.0572 -0.0134 -179.9959 179.9586 -0.0239 -179.9865 -0.0002 0.0419 -179.9718 179.9936 0.0073 -0.0239 179.9898</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 88977 LenC2= 14991 LenP2D= 46715.</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= 282 RedAO= T EigKep= 5.48D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 20 out of a maximum of 252</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="129">0.00134 0.00192 0.00448 0.00602 0.00764 0.00812 0.01063 0.01247 0.01770 0.01841 0.01962 0.01996 0.02028 0.02035 0.02051 0.02059 0.02105 0.02108 0.02130 0.02136 0.02149 0.02156 0.02157 0.02157 0.02158 0.02167 0.02169 0.02183 0.02239 0.02410 0.02601 0.03728 0.04485 0.04529 0.04817 0.05576 0.05614 0.05653 0.05718 0.05771 0.05827 0.06371 0.09485 0.09879 0.10161 0.12932 0.13098 0.13778 0.15523 0.15639 0.15804 0.15925 0.15960 0.15999 0.16000 0.16005 0.16007 0.16024 0.16038 0.16053 0.16096 0.16136 0.16245 0.18776 0.19444 0.20524 0.21995 0.22004 0.22634 0.22953 0.23097 0.23756 0.24042 0.24409 0.24511 0.24968 0.25027 0.25176 0.26091 0.27730 0.27902 0.31011 0.31367 0.31944 0.33812 0.34017 0.34083 0.34122 0.34143 0.34191 0.34291 0.34345 0.34386 0.34474 0.34598 0.34821 0.35067 0.35106 0.35162 0.35197 0.35280 0.35310 0.35448 0.35741 0.36750 0.37564 0.38138 0.39336 0.39853 0.40205 0.41281 0.41916 0.42369 0.42992 0.45015 0.45616 0.45726 0.45902 0.46330 0.46499 0.46554 0.46738 0.47328 0.47987 0.49778 0.50780 0.52393 0.67364 0.83048</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.24615414D-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">0.00114395 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000073 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="242">2.66222 2.39990 2.76632 2.81222 2.80458 2.63992 2.64189 1.92633 2.77840 2.69619 2.79685 2.71763 2.69121 2.79669 2.91829 2.09230 2.12436 2.66424 2.91018 2.08321 2.11709 2.91322 2.08781 2.12006 2.69558 2.68722 2.66271 2.06276 2.66105 2.07032 2.68970 2.07019 2.09075 2.08957 2.08402 2.09037 2.08971 2.08546 2.06957 2.66496 2.07151 2.66256 2.06029 2.65485 2.06650 2.65610 2.06625 1.98820 1.97169 1.97852 1.93758 2.15363 2.18771 1.86232 2.24285 2.17625 1.86957 2.36887 2.04471 1.88489 2.04348 2.35355 1.99911 1.89353 1.97539 1.85892 1.87825 1.84942 1.87030 2.25076 2.16210 2.13374 2.10226 2.04716 1.96174 1.88162 1.93755 1.88476 1.92324 1.87140 1.97856 1.87148 1.94875 1.89019 1.91508 1.85410 2.07060 2.14157 2.06984 2.08694 2.12351 2.07273 2.04774 2.12112 2.11432 2.12291 2.08037 2.07990 1.92830 1.95853 1.90564 1.87834 1.90143 1.89041 1.92648 1.96193 1.91775 1.87306 1.89998 1.88288 2.10191 2.09125 2.09003 2.11724 2.09222 2.07255 2.10835 2.08361 2.09115 2.05885 2.12541 2.09884 2.07026 2.11693 2.09596 2.06893 2.07249 2.14175 -1.19484 3.01454 0.96723 2.79796 0.72415 -1.32316 2.63840 0.56325 -1.48167 -1.35774 2.85029 0.80537 -1.28392 2.91403 0.88986 2.70407 0.61883 -1.40534 0.01209 3.10776 3.05922 -0.12830 -0.01529 3.11913 -3.06018 0.07424 -0.00518 -3.13735 -3.08441 0.06661 -0.00392 -3.08783 3.07832 -0.00558 -3.04090 0.11004 0.17336 -2.95889 0.01228 -3.12259 -3.13671 0.01161 3.12328 -0.01857 -0.00818 3.13315 -0.68090 2.40780 2.39907 -0.79542 -0.03343 3.09899 2.05976 -1.09099 -2.24648 0.88595 -3.14110 0.00328 -0.00777 3.13661 -3.12288 1.06403 -1.03205 -1.04957 3.13734 1.04126 0.98926 -1.10701 3.08009 -3.07959 1.11301 -0.98401 -1.00509 -3.09567 1.09049 1.01169 -1.07888 3.10727 3.08870 -0.10586 -0.00220 3.08643 -3.07745 0.07707 0.01126 -3.11739 0.00168 -3.13973 -3.13966 0.00211 0.00057 -3.14036 3.13939 -0.00154 0.00235 -3.13990 -3.13943 0.00151 -0.00736 3.12019 -3.09657 0.03098 -0.01040 3.13954 3.11821 -0.01505 -3.13842 0.00839 0.01699 -3.11938 -3.13598 0.00037 -0.00263 3.13373</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">0.000037 0.000009 0.007349 0.001144</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">-1.096169e-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 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 10 8 11 12 7 9 27 6 7 10 9 14 13 10 25 26 15 17 28 29 18 30 31 20 21 16 32 19 33 19 40 34 35 36 37 38 39 41 22 42 23 43 24 44 24 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4088 1.27 1.4639 1.4882 1.4841 1.397 1.398 1.0194 1.4703 1.4268 1.48 1.4381 1.4241 1.4799 1.5443 1.1072 1.1242 1.4099 1.54 1.1024 1.1203 1.5416 1.1048 1.1219 1.4264 1.422 1.409 1.0916 1.4082 1.0956 1.4233 1.0955 1.1064 1.1058 1.1028 1.1062 1.1058 1.1036 1.0952 1.4102 1.0962 1.409 1.0903 1.4049 1.0935 1.4055 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 11 7 7 9 6 6 7 5 5 9 4 4 5 3 3 3 10 10 25 4 4 6 2 2 5 3 3 3 17 17 28 3 3 3 18 18 30 7 7 20 6 6 16 9 9 19 14 14 19 11 11 11 34 34 35 12 12 12 37 37 38 15 15 16 13 13 22 13 13 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 12 12 9 27 27 7 10 10 9 14 14 5 13 13 10 25 26 25 26 26 6 15 15 5 8 8 17 28 29 28 29 29 18 30 31 30 31 31 20 21 21 16 32 32 19 33 33 19 40 40 34 35 36 35 36 36 37 38 39 38 39 39 16 41 41 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">113.9155 112.9693 113.3611 111.015 123.3939 125.3466 106.7028 128.5058 124.6898 107.1182 135.7264 117.1534 107.9965 117.083 134.8483 114.5404 108.4912 113.1813 106.5085 107.6158 105.9638 107.1605 128.9588 123.8794 122.254 120.4504 117.2934 112.3993 107.8089 111.0136 107.9887 110.1936 107.2235 113.3633 107.2279 111.6552 108.2998 109.7261 106.2318 118.6369 122.7027 118.593 119.5731 121.6684 118.7584 117.3269 121.531 121.1419 121.634 119.1964 119.1695 110.4836 112.2156 109.1852 107.6207 108.9439 108.3128 110.3791 112.4101 109.879 107.3184 108.8608 107.8812 120.4303 119.8199 119.7498 121.3088 119.8752 118.7481 120.7998 119.3821 119.8139 117.9632 121.7773 120.2546 118.6172 121.2913 120.0898 118.541 118.7449 122.7134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 9 9 27 27 7 7 27 27 7 7 10 10 6 6 10 10 6 6 7 7 5 5 14 14 5 5 9 9 4 4 5 5 3 3 25 25 26 26 4 4 6 6 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 21 21 7 7 20 20 6 6 32 32 9 9 33 33 14 14 40 40 13 13 42 42 13 13 43 43 20 20 44 44 21 21 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">10 25 26 10 25 26 17 28 29 17 28 29 18 30 31 18 30 31 5 13 5 13 6 15 6 15 9 14 9 14 4 13 4 13 2 8 2 8 4 15 4 15 16 32 16 32 20 21 20 21 2 5 2 5 2 5 19 33 19 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 22 42 22 42 23 43 23 43 19 40 19 40 16 41 16 41 15 41 15 41 24 44 24 44 24 45 24 45 1 23 1 23 1 22 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-68.4591 172.7202 55.4183 160.3114 41.4906 -75.8112 151.1694 32.2719 -84.8932 -77.793 163.3095 46.1444 -73.5633 166.9614 50.9852 154.9316 35.4562 -80.5199 0.6927 178.0613 175.2802 -7.3512 -0.8759 178.7128 -175.3353 4.2534 -0.2968 -179.7566 -176.7236 3.8165 -0.2246 -176.9194 176.375 -0.3198 -174.2305 6.3049 9.9328 -169.5319 0.7038 -178.911 -179.72 0.6652 178.9509 -1.0638 -0.4689 179.5164 -39.0125 137.9567 137.4566 -45.5743 -1.9156 177.5592 118.0158 -62.5094 -128.7136 50.7612 -179.9716 0.1881 -0.445 179.7147 -178.9281 60.9646 -59.1321 -60.1361 179.7566 59.6598 56.6803 -63.427 176.4762 -176.4477 63.771 -56.3799 -57.5876 -177.3688 62.4803 57.9657 -61.8155 178.0336 176.9696 -6.0651 -0.1259 176.8394 -176.325 4.416 0.6454 -178.6136 0.0962 -179.8932 -179.8895 0.1211 0.0329 -179.9294 179.8738 -0.0885 0.1346 -179.9031 -179.8759 0.0864 -0.4217 178.7735 -177.4204 1.7749 -0.5958 179.8821 178.66 -0.8621 -179.8183 0.4809 0.9737 -178.727 -179.6787 0.0215 -0.1507</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.8807"
                                 y3="0.5001"
                                 z3="0.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2504"
                                 y3="1.3571"
                                 z3="1.2736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.5684" y3="3.0113" z3="0.0853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2811"
                                 y3="-2.5598"
                                 z3="-0.3346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5748"
                                 y3="-0.6001"
                                 z3="0.2600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6464"
                                 y3="-1.5216"
                                 z3="0.0945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5973"
                                 y3="-1.2676"
                                 z3="-0.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9123" y3="1.6053" z3="0.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0820"
                                 y3="-2.7435"
                                 z3="-0.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6635"
                                 y3="0.7838"
                                 z3="0.6394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5767"
                                 y3="3.1686"
                                 z3="-0.9800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7646"
                                 y3="3.8005"
                                 z3="-0.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9676"
                                 y3="-0.8094"
                                 z3="0.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0464"
                                 y3="-1.4335"
                                 z3="0.2266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8509"
                                 y3="-3.8860"
                                 z3="-0.5270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8281"
                                 y3="-2.5681"
                                 z3="-0.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.2049"
                                 y3="4.6229"
                                 z3="-1.1816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.7832"
                                 y3="3.7092"
                                 z3="0.9035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2375"
                                 y3="-3.7745"
                                 z3="-0.3898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5361"
                                 y3="-0.2759"
                                 z3="-1.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.7170"
                                 y3="-0.9017"
                                 z3="1.1776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.8588"
                                 y3="0.1668"
                                 z3="-1.1326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.0398"
                                 y3="-0.4591"
                                 z3="1.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6106"
                                 y3="0.0752"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5982"
                                 y3="1.4622"
                                 z3="1.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3589"
                                 y3="1.2010"
                                 z3="-0.6525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9478"
                                 y3="-3.2791"
                                 z3="-0.5803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.3545"
                                 y3="2.6433"
                                 z3="-0.7471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.9416"
                                 y3="2.7561"
                                 z3="-1.9299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.5197"
                                 y3="4.8646"
                                 z3="-0.2903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.2262"
                                 y3="3.4994"
                                 z3="-1.1627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5434"
                                 y3="-0.5182"
                                 z3="0.5278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3920"
                                 y3="-4.8256"
                                 z3="-0.8155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.6959"
                                 y3="4.6869"
                                 z3="-1.8030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.9805"
                                 y3="5.1879"
                                 z3="-1.7079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.0215"
                                 y3="5.1217"
                                 z3="-0.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5543"
                                 y3="4.4752"
                                 z3="0.7625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.3022"
                                 y3="2.7459"
                                 z3="0.9197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3276"
                                 y3="3.8833"
                                 z3="1.8844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.9082"
                                 y3="-2.5073"
                                 z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.8636"
                                 y3="-4.6437"
                                 z3="-0.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.9628"
                                 y3="-0.1964"
                                 z3="-2.0695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.2863"
                                 y3="-1.3151"
                                 z3="2.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.3035"
                                 y3="0.5833"
                                 z3="-2.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.6254"
                                 y3="-0.5301"
                                 z3="2.1056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.2252031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.824273 0.000000 7.861056 2.730653 0.000000 6.392927 4.234307 5.885076 0.000000 6.551821 2.353502 3.749663 2.219581 0.000000 7.793981 3.643493 4.533580 2.230973 1.422982 0.000000 5.571648 2.942587 4.796713 1.369188 1.375737 2.260481 0.000000 7.873756 2.399997 1.458326 4.745135 2.579284 3.142711 3.824476 0.000000 7.688348 4.582491 5.786766 1.376566 2.267465 1.396680 2.251676 4.460358 0.000000 6.576453 1.251437 2.467312 3.608408 1.437703 2.564737 2.494091 1.541417 3.668723 0.000000 7.063148 3.007381 1.463925 5.828115 3.967456 4.929177 4.690169 2.402713 5.974978 2.883966 0.000000 9.257730 4.156054 1.463964 7.052964 4.938116 5.447033 6.085167 2.402655 6.757164 3.773997 2.402762 0.000000 4.126673 3.041184 5.206467 2.454450 2.563595 3.684565 1.444976 4.577160 3.622410 3.140369 4.823954 6.610090 0.000000 9.135738 4.444384 4.686224 3.557493 2.608539 1.408976 3.655186 3.243736 2.414559 3.281011 5.360469 5.260049 5.057497 0.000000 8.908034 5.928551 6.930185 2.518184 3.611778 2.453257 3.621639 5.548189 1.399380 4.957564 7.183048 7.746949 4.932617 2.830528 0.000000 10.182337 5.806218 6.020534 4.121310 3.812457 2.422366 4.612541 4.600776 2.763905 4.656546 6.663696 6.459725 6.056715 1.399533 2.429865 0.000000 7.453772 4.111053 2.461996 7.248778 5.430908 6.439040 6.059086 3.756099 7.473202 4.273762 1.514552 2.857454 5.969967 6.836456 8.691329 8.135705 0.000000 10.218167 4.683938 2.462083 7.573096 5.410914 5.708035 6.692763 2.887347 7.094430 4.284885 3.757853 1.514675 7.368487 5.239125 7.966629 6.344881 4.241075 0.000000 10.080215 6.423836 7.004191 3.722780 4.193927 2.800304 4.597168 5.578950 2.391972 5.335056 7.458876 7.591787 6.003474 2.428322 1.397825 1.393450 8.963255 7.614209 0.000000 3.638062 3.709396 5.401468 3.311240 3.430423 4.537744 2.457217 5.031990 4.465120 3.815550 4.645711 6.751953 1.393582 5.864840 5.715361 6.858126 5.613590 7.747704 6.793445 0.000000 3.638203 3.345969 5.905027 3.312047 3.430583 4.538352 2.457451 5.343386 4.465966 3.815541 5.663130 7.354904 1.393663 5.865492 5.716417 6.859087 6.680159 7.974217 6.794541 2.415979 0.000000 2.367950 4.497462 6.247316 4.568489 4.710019 5.887588 3.735444 6.109243 5.797485 4.896108 5.357961 7.610348 2.413808 7.217352 7.027988 8.234574 6.030994 8.665706 8.151262 1.394914 2.789700 0.000000 2.368147 4.202916 6.687627 4.569111 4.710244 5.888144 3.735679 6.368316 5.798188 4.896243 6.260806 8.150177 2.413942 7.217975 7.028879 8.235449 7.034680 8.868953 8.152224 2.789788 1.394976 2.415916 0.000000 1.339376 4.709521 6.841264 5.082042 5.233868 6.457781 4.232272 6.703714 6.360140 5.355286 6.124945 8.266510 2.787297 7.806480 7.600138 8.843191 6.734965 9.187476 8.751941 2.416033 2.416019 1.394825 1.394828 0.000000 8.597582 2.855621 2.120501 5.151156 3.009715 3.290390 4.347876 1.094017 4.679332 2.102021 3.367254 2.688882 5.216352 3.058523 5.640885 4.360680 4.575880 2.548167 5.482798 5.869790 5.817637 6.954866 6.911051 7.417812 0.000000 8.299483 3.246949 2.108655 4.605896 2.694370 2.911738 3.904486 1.096008 4.162863 2.171967 2.674872 2.667293 4.816035 2.861130 5.113842 4.094629 4.077875 3.277321 5.059303 5.136991 5.790974 6.321381 6.863535 7.093597 1.791179 0.000000 6.246454 5.041593 6.807600 1.011064 3.193972 3.205314 2.119770 5.722662 2.120858 4.537743 6.637522 8.002310 2.735579 4.473361 2.864243 4.861049 8.008238 8.568568 4.218821 3.444592 3.445622 4.544577 4.545360 5.005057 6.155368 5.568732 0.000000 5.981133 2.397577 2.127406 5.219942 3.521007 4.696625 3.987026 2.690043 5.594706 2.533071 1.094219 3.369318 3.884674 5.397639 6.895215 6.721827 2.102507 4.580522 7.363307 3.666408 4.674709 4.308339 5.193594 5.032594 3.679323 3.074365 5.954381 0.000000 7.454473 3.693302 2.125803 5.683201 4.024212 4.784732 4.716111 2.660047 5.743904 3.250940 1.098006 2.712766 4.992466 5.160758 6.849266 6.350632 2.141873 4.124469 7.091671 4.679464 6.035015 5.512169 6.701445 6.472213 3.690366 2.461468 6.466444 1.758299 0.000000 9.472810 4.735166 2.116782 7.935248 5.826527 6.457110 6.884602 3.361283 7.742758 4.578509 2.669710 1.094594 7.240031 6.341188 8.779312 7.551857 2.492215 2.087233 8.669440 7.261064 7.926410 7.966433 8.577376 8.595800 3.677582 3.684971 8.855931 3.661129 3.102331 0.000000 9.664977 4.755182 2.131677 7.049880 5.085263 5.411724 6.218565 2.710508 6.659820 4.146020 2.676314 1.097336 6.848915 5.127961 7.539211 6.203619 3.223486 2.150220 7.314856 6.888917 7.756824 7.829710 8.603346 8.636200 3.111161 2.509015 7.981825 3.705002 2.522001 1.767483 0.000000 9.490789 4.297195 4.068636 4.420256 2.981780 2.189331 4.242285 2.690689 3.414758 3.162512 4.966615 4.450581 5.543283 1.084207 3.913980 2.140592 6.363846 4.250831 3.396918 6.311129 6.305705 7.617002 7.612619 8.190181 2.268609 2.398290 5.387145 5.178231 4.850845 5.540017 4.370299 0.000000 9.056008 6.729606 7.890473 2.857338 4.436143 3.436457 4.155043 6.541450 2.172466 5.840618 8.037351 8.755323 5.300185 3.915272 1.084744 3.415450 9.529816 9.028600 2.166080 6.020041 6.021073 7.252276 7.253141 7.796070 6.683797 6.105847 2.814542 7.670685 7.676387 9.769725 8.531733 4.998667 0.000000 6.918085 4.555382 3.391219 7.405600 5.815756 6.901619 6.219175 4.535166 7.790756 4.800779 2.145245 3.909773 5.924503 7.455426 9.033769 8.734086 1.096209 5.323850 9.437376 5.333251 6.648404 5.557398 6.829626 6.323331 5.449437 4.775662 8.063225 2.325463 2.534857 3.558078 4.147651 7.106149 9.788878 0.000000 8.494459 5.007942 2.880760 7.968967 6.126840 6.979216 6.858821 4.193819 8.059813 5.000640 2.184139 2.709285 6.899061 7.200915 9.191724 8.433074 1.094428 4.106226 9.335740 6.521661 7.686406 6.997231 8.093941 7.775006 4.939700 4.348474 8.756707 3.029909 2.442222 2.117368 2.862070 6.642770 10.061605 1.752245 0.000000 7.468051 4.061336 2.661369 7.686557 5.773874 6.857301 6.419043 4.043608 7.942364 4.477464 2.174960 3.083552 6.246797 7.252164 9.204943 8.602223 1.095400 4.214562 9.475655 6.024630 6.748100 6.331286 7.023377 6.826479 4.694727 4.605885 8.458847 2.552970 3.066447 2.554815 3.747500 6.715341 10.064098 1.763169 1.784297 0.000000 11.188951 5.750558 3.393700 8.606738 6.468972 6.698038 7.753488 3.932670 8.077758 5.364691 4.534844 2.147419 8.428177 6.121576 8.881489 7.123636 4.766405 1.096007 8.433226 8.746438 9.052909 9.640226 9.919269 10.192118 3.608413 4.188364 9.602363 5.452620 4.822440 2.323708 2.534251 5.100103 9.949628 5.847325 4.402597 4.727254 0.000000 10.463484 4.772858 2.870596 7.122525 5.052171 5.093701 6.401478 2.728317 6.476024 4.143494 4.203199 2.182021 7.265331 4.418688 7.216918 5.417059 4.972571 1.094336 6.735280 7.757108 7.914586 8.801455 8.940700 9.345951 2.141310 2.938527 8.130998 4.947080 4.406127 3.021638 2.462098 3.373976 8.295046 6.013450 4.888899 5.066313 1.754635 0.000000 9.979439 4.422312 2.663068 7.711045 5.506129 5.936592 6.747445 3.133843 7.323615 4.272511 4.035224 2.173998 7.320397 5.576355 8.267860 6.744924 4.438313 1.095467 7.988868 7.802745 7.741639 8.634756 8.579741 8.995735 2.646482 3.816933 8.697917 4.692574 4.638153 2.518923 3.072862 4.610871 9.320995 5.516452 4.485028 4.151324 1.764596 1.781620 0.000000 11.200257 6.554252 6.450520 5.206477 4.737773 3.407498 5.644155 5.091240 3.850651 5.399677 7.218817 6.668768 7.082772 2.153946 3.409116 1.086769 8.635062 6.370316 2.149927 7.868832 7.868676 9.246238 9.246185 9.863010 4.704315 4.560031 5.943958 7.410572 6.891728 7.758252 6.361256 2.452659 4.306801 9.312672 8.823624 9.088703 7.024241 5.353557 6.824733 0.000000 11.036545 7.506718 8.018888 4.645301 5.278601 3.887327 5.622791 6.599961 3.381685 6.416575 8.485282 8.523061 7.003013 3.408120 2.151127 2.148995 9.981197 8.483070 1.087059 7.769398 7.770291 9.115241 9.116041 9.718865 6.457471 6.035784 5.001173 8.421547 8.070421 9.607014 8.189145 4.282264 2.489956 10.457431 10.308092 10.515408 9.242267 7.551939 8.890680 2.467834 0.000000 4.510466 4.064726 5.234680 3.379889 3.468279 4.411958 2.692716 4.868629 4.355021 3.898254 4.354227 6.462750 2.164330 5.647528 5.526008 6.585137 5.358446 7.557047 6.532022 1.087427 3.407334 2.145813 3.877121 3.395456 5.798304 4.757910 3.570852 3.521259 4.143945 6.990857 6.434823 6.096537 5.852922 5.051997 6.146906 5.951770 8.503920 7.539408 7.763093 7.562505 7.480631 0.000000 4.510578 3.456325 6.130322 3.381027 3.468841 4.413212 2.693103 5.429678 4.356435 3.898783 6.140289 7.547972 2.164378 5.648944 5.527731 6.587003 7.221201 7.967539 6.533956 3.407272 1.087345 3.876950 2.145748 3.395347 5.704228 5.950648 3.572138 5.237318 6.566938 8.181383 8.007729 6.086845 5.854445 7.326719 8.207174 7.207033 9.059475 7.826956 7.653760 7.562339 7.482132 4.315976 0.000000 2.616144 5.286845 6.697437 5.379460 5.518123 6.659746 4.609315 6.704200 6.568452 5.643184 5.621921 7.975764 3.398334 7.949087 7.753393 8.950128 6.112818 9.153184 8.862991 2.154318 3.875716 1.086016 3.399903 2.153745 7.631089 6.831621 5.318376 4.635530 5.678246 8.241220 8.121269 8.326924 7.948196 5.468690 7.016251 6.493655 10.070477 9.351208 9.190144 9.944142 9.805387 2.467437 4.962957 0.000000 2.616515 4.836773 7.415274 5.380260 5.518444 6.660561 4.609579 7.120131 6.569436 5.643451 7.089651 8.873884 3.398439 7.950050 7.754683 8.951482 7.790436 9.493222 8.864443 3.875766 2.154359 3.399895 1.085978 2.153760 7.560044 7.706119 5.319380 6.037297 7.620752 9.267987 9.410966 8.319789 7.949418 7.611518 8.869297 7.655572 10.541529 9.583349 9.098200 9.943987 9.806571 4.963089 2.467384 4.296476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2476844 0.1850046 0.1146629</array>
                  </module>
               </module>
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                  </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="282">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4770 -3.7787 -2.6251</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.3677 -130.2801 -139.8515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7481 1.5767 -4.2618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5346 6.5530 -3.0184 7.7481 1.5767 -4.2618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.9560 -105.3518 10.9742 -0.5837 -28.0972 13.0842 -46.5113 -17.6099 -26.3597 10.1401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6775.5103 -4884.5988 -636.8695 -97.4071 -25.2646 -79.4833 89.9218 -14.8671 5.3376 -1844.4094 -1116.4115 -1021.8197 -11.4694 -28.0574 -5.4999</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="-6.319781"
                                 y3="-0.308862"
                                 z3="0.264947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.492353"
                                 y3="1.693798"
                                 z3="0.336177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.867112"
                                 y3="3.142145"
                                 z3="-0.122074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.356224"
                                 y3="-2.591636"
                                 z3="-0.219876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.488662"
                                 y3="-0.478254"
                                 z3="-0.023373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.60269"
                                 y3="-1.420543"
                                 z3="-0.204266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.709618"
                                 y3="-1.252594"
                                 z3="-0.036441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.899908"
                                 y3="1.679636"
                                 z3="-0.176065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.031228"
                                 y3="-2.735732"
                                 z3="-0.31317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.536655"
                                 y3="0.997906"
                                 z3="0.072171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.117726"
                                 y3="3.770595"
                                 z3="-1.243721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.205328"
                                 y3="3.743594"
                                 z3="0.10162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.154564"
                                 y3="-0.940855"
                                 z3="0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.021281"
                                 y3="-1.32004"
                                 z3="-0.279327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.791459"
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                                 z3="-0.473991">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.793412"
                                 y3="-2.487208"
                                 z3="-0.443452">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.492925"
                                 y3="5.121393"
                                 z3="-0.848029">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.719387"
                                 y3="3.571598"
                                 z3="1.544786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.191258"
                                 y3="-3.773339"
                                 z3="-0.539087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.048106"
                                 y3="-1.636753"
                                 z3="-0.831639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.696422"
                                 y3="-0.02236"
                                 z3="0.976249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.441641"
                                 y3="-1.430267"
                                 z3="-0.76689">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.087124"
                                 y3="0.187259"
                                 z3="1.061096">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.929317"
                                 y3="-0.521515"
                                 z3="0.187077">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.583057"
                                 y3="1.314266"
                                 z3="0.614948">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.307894"
                                 y3="1.281624"
                                 z3="-1.145024">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.028403"
                                 y3="-3.357615"
                                 z3="-0.196149">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="0.300349"
                                 y3="3.08756"
                                 z3="-1.52765">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="1.772717"
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                                 z3="-2.143875">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.964815"
                                 y3="3.344087"
                                 z3="-0.621019">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
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                                 y3="-0.357545"
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                                 id="a34"
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                                 id="a35"
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                           </atom>
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                                 id="a36"
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                           <atom elementType="H"
                                 id="a37"
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                                 y3="4.090941"
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                                 id="a38"
                                 x3="3.877039"
                                 y3="2.510309"
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                                 id="a39"
                                 x3="2.989902"
                                 y3="3.995703"
                                 z3="2.256028">
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                           </atom>
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                                 id="a40"
                                 x3="4.884267"
                                 y3="-2.40293"
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                                 id="a41"
                                 x3="3.821206"
                                 y3="-4.660342"
                                 z3="-0.664727">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.650046"
                                 y3="-2.310374"
                                 z3="-1.59938">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.023602"
                                 y3="0.533387"
                                 z3="1.629793">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.131984"
                                 y3="-1.944754"
                                 z3="-1.441106">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.512533"
                                 y3="0.890083"
                                 z3="1.782636">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.2252031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.789341 0.000000 10.749674 4.799111 2.096306 8.190258 5.919363 6.426977 7.182271 3.373147 7.845602 4.619257 2.529468 1.104821 7.813881 6.147785 8.844345 7.350626 2.742825 2.160271 8.609039 8.960306 7.646756 9.833513 8.647609 9.665441 3.623834 3.779164 9.173089 3.600973 2.609910 0.000000 10.949972 4.848301 2.165661 7.352897 5.201069 5.334325 6.581910 2.689280 6.757581 4.211575 2.945435 1.121888 7.499242 4.770859 7.576116 5.836516 3.906965 2.191508 7.159809 8.604312 7.632582 9.668725 8.810720 9.731469 2.749008 2.696985 8.368128 3.783662 2.725688 1.781066 0.000000 9.863399 4.550209 3.876552 4.484279 3.051542 2.202707 4.338531 2.610535 3.452415 3.300025 4.892025 4.126144 5.721716 1.091566 3.966378 2.157985 6.297401 4.308550 3.448179 6.731676 6.349727 8.064416 7.744035 8.472269 2.093081 2.247998 5.458674 4.903025 4.991804 5.199757 3.749115 0.000000 8.944453 6.890438 8.068437 2.865923 4.525152 3.504355 4.199860 6.612160 2.191683 5.977574 8.696819 8.867827 5.294059 3.971167 1.095568 3.457386 10.055704 9.047759 2.186067 5.453944 6.494170 6.723505 7.590812 7.660082 6.444282 6.285318 2.825835 8.107333 8.947744 9.896122 8.655910 5.061933 0.000000 8.787814 4.380317 3.469864 8.280067 6.281927 7.323136 7.031995 4.602671 8.473164 4.922169 2.188182 4.151938 7.034281 7.666864 9.721583 9.006384 1.106377 5.366390 9.945943 7.827368 6.715387 8.288344 7.245698 8.001283 5.508112 4.918336 9.084334 2.496676 2.517259 3.635919 4.724218 7.077614 10.600810 0.000000 9.804402 4.605066 2.819606 8.612164 6.407808 7.298804 7.398635 4.247749 8.603845 4.955584 2.209519 2.950596 7.632001 7.400656 9.789095 8.726954 1.105754 3.959930 9.827856 8.650941 7.249847 9.256839 7.957984 8.918637 4.877360 4.737889 9.504833 3.094691 2.586229 2.175332 3.699247 6.631274 10.758353 1.785338 0.000000 8.087310 3.304370 2.757858 7.564047 5.488813 6.639782 6.241378 3.903397 7.806774 4.037486 2.168878 3.616902 6.224493 7.068681 9.111788 8.466973 1.102815 4.435546 9.389913 7.241377 5.666023 7.716129 6.254267 7.250093 4.631730 4.600765 8.368900 2.472114 3.101084 3.318994 4.509701 6.504126 9.993924 1.797911 1.790308 0.000000 11.937492 5.862242 3.475426 8.583756 6.433283 6.589251 7.785005 4.123788 7.994898 5.418545 4.621194 2.188119 8.649627 5.988989 8.777654 6.967940 5.001401 1.106178 8.305449 9.945954 8.481074 10.944446 9.623355 10.768859 3.641295 4.636600 9.573310 5.522734 4.806770 2.485819 2.518735 4.968220 9.852590 6.011653 4.453419 5.237173 0.000000 10.691946 4.683775 2.860337 6.934034 4.876779 4.969058 6.214127 2.924618 6.335455 4.058843 4.306101 2.213422 7.172740 4.447423 7.129173 5.483741 5.034710 1.105825 6.744213 8.493947 7.093947 9.559379 8.330008 9.454407 2.130492 3.566333 7.907623 4.927719 4.690633 3.102317 2.573872 3.528007 8.184741 6.095291 4.864261 5.091407 1.781783 0.000000 10.448151 4.594637 2.764884 7.792284 5.609649 6.108447 6.818100 3.530911 7.466552 4.446846 3.975419 2.179779 7.467635 5.889494 8.451202 7.068307 4.139714 1.103575 8.259009 8.815655 7.079332 9.685401 8.125047 9.348788 3.169979 4.404374 8.731050 4.730183 4.566240 2.509183 3.106840 5.034014 9.472731 5.236288 3.786049 4.024141 1.797435 1.786096 0.000000 11.423613 6.810889 6.323995 5.251294 4.821995 3.438097 5.729615 5.067329 3.871832 5.549169 7.270100 6.399918 7.208898 2.165983 3.441468 1.095499 8.719024 6.420877 2.178516 7.976242 8.081420 9.380329 9.467197 10.015808 4.511460 4.542181 5.996884 7.226104 7.215909 7.450562 5.821389 2.468606 4.353618 9.447418 9.026490 8.965888 6.850290 5.522307 7.219384 0.000000 11.074262 7.744914 8.061746 4.682773 5.385819 3.953497 5.704021 6.642702 3.407594 6.583848 8.872696 8.461249 7.073530 3.456302 2.171659 2.184546 10.334089 8.523917 1.095169 7.507157 8.165975 8.872343 9.435009 9.717362 6.234302 6.150427 5.043350 8.554008 8.921946 9.527265 8.005836 4.336092 2.519381 10.976402 10.831269 10.453698 9.099553 7.586694 9.173276 2.500715 0.000000 4.576977 4.943219 7.233057 2.691424 3.961307 4.563322 2.706832 6.216758 3.922632 4.888135 7.162457 8.592400 2.189551 5.906543 4.853765 6.548709 8.103947 9.222422 6.114353 1.096196 3.445435 2.162739 3.921925 3.403898 6.739928 6.139222 2.386524 6.152046 7.640727 9.294892 8.757084 6.629611 4.849423 8.273647 9.119062 7.844855 10.272681 8.802422 9.297300 7.614854 6.947880 0.000000 4.585776 2.316187 5.001231 3.995897 3.172987 4.509058 2.773557 4.468662 4.877933 3.032636 5.348322 6.323168 2.175340 5.703576 6.224392 6.874591 5.789846 6.497683 7.102584 3.437697 1.090258 3.930260 2.168258 3.411368 4.781317 5.198204 4.411846 4.679102 6.321560 6.918738 6.987656 5.920625 6.736036 6.328759 6.624053 5.065574 7.595924 6.225685 6.124951 7.801986 8.148707 4.348215 0.000000 2.645301 6.158244 8.752355 4.971694 5.979318 6.867343 4.691427 8.011493 6.315304 6.563743 8.471307 10.210195 3.471801 8.259281 7.262222 8.997347 9.051065 10.848615 8.569347 2.192911 3.933340 1.093543 3.449381 2.172018 8.623829 8.114736 4.515026 7.405532 9.071232 10.754261 10.554437 8.893262 7.146932 9.047363 10.126926 8.614589 11.939553 10.563896 10.720207 10.070918 9.388120 2.513711 5.023310 0.000000 2.647073 4.347419 7.028483 5.779907 5.490535 6.832476 4.728876 6.751244 6.947822 5.332131 7.011135 8.398436 3.458990 8.117555 8.239767 9.238522 7.062506 8.660924 9.299801 3.919679 2.186567 3.448062 1.093414 2.170744 7.203529 7.432544 5.839323 6.241052 7.997468 8.790697 9.146864 8.381686 8.537023 7.318069 7.963132 6.199607 9.741640 8.544644 8.133603 10.215095 10.307668 5.014960 2.519002 4.337342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2451539 0.1619984 0.1030434</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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 88977 LenC2= 14689 LenP2D= 45529.</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= 282 RedAO= T EigKep= 5.68D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45.</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">-1057.45408562828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.52287623319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068790604903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.41417554967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108700683518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.58825844510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174082895433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82782883669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239570391592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.88264163122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054812794530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89410726154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011465630317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89657448862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002467227079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89681439029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239901668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89691847132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104081029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89692510670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006635381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665470727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000270399426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665365884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001048437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665549438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001835549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665562560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665568164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665568638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665568662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665568664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.89665568670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1057.89665569</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.054346127068e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.455919610503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.349296673562e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.81114634e-01 -1.48667098e+00 -1.03279597e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">9 8 7 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046769940 0.015657928 0.000515863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022572428 0.006329999 0.012485197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001090784 0.001711444 0.003024046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012057238 -0.019775501 -0.007212302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012115300 0.013648168 0.002855946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025930902 0.012240402 0.000611360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005815694 -0.004126720 0.003657493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014708645 -0.006017025 0.004246708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005906034 -0.025444011 -0.005499374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009783510 0.017481813 0.001678145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011581473 0.007430504 0.002781530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003358550 0.007826871 0.015494099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002189453 -0.000527955 -0.000192573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006949552 0.001953017 0.002230626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003261472 -0.005509291 -0.001524668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008094311 0.015419693 0.005288552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006445652 0.009949085 -0.008903966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013832243 0.000495766 0.003867330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976644 -0.019234242 -0.005796480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004015872 0.003131313 -0.009066145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006817349 -0.002002237 0.008949432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008310692 0.006556002 -0.012664728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008828255 -0.001987812 0.012814494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042429647 -0.013671066 -0.000977074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008386291 0.001969902 0.003614206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009091134 -0.009572326 -0.010053585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006530440 -0.003243485 -0.001969913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000882385 -0.006267617 0.006820656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006138148 -0.006485950 -0.014020514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007303890 0.003300573 -0.003357718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006403749 -0.003722755 -0.014317333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039950 0.006418895 0.001467185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763069 -0.006810469 -0.001890163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785898 0.000721512 -0.003967148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004297510 0.004772458 -0.001666324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322563 0.000658697 0.005829181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005566798 0.004343278 -0.000670312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458057 -0.006125408 0.002190926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004591104 0.000043658 0.003889161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005739528 0.000508392 0.000552075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919475 -0.004968352 -0.001146668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003935289 0.000104697 -0.003317204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003580518 -0.000555644 0.003104871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950771 0.002796515 -0.004385136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004408816 0.000577289 0.004630245</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046769940</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009651768</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92871912567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873328187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014156198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873314891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873335069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873337574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873337962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873337971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873337973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92873337973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1057.92873338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.052611366551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.346194857403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.295483432404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-24.277247 -18.737581 -14.063582 -13.978548 -9.997436 -9.979908 -9.969830 -9.954646 -9.937929 -9.930819 -9.926780 -9.924475 -9.922662 -9.922101 -9.921146 -9.920454 -9.918710 -9.914568 -9.913782 -9.913306 -9.910556 -9.904041 -9.878383 -9.866776 -1.105495 -0.935219 -0.921459 -0.828986 -0.801204 -0.778756 -0.737025 -0.714303 -0.698466 -0.679211 -0.676995 -0.674411 -0.659424 -0.623601 -0.590076 -0.577089 -0.575920 -0.552756 -0.548841 -0.539408 -0.507300 -0.505407 -0.487693 -0.466842 -0.459620 -0.449346 -0.438504 -0.426103 -0.416044 -0.410183 -0.406400 -0.402574 -0.398090 -0.396714 -0.393780 -0.391321 -0.390008 -0.377058 -0.373979 -0.363542 -0.349848 -0.345295 -0.341882 -0.335272 -0.330136 -0.322938 -0.321467 -0.312838 -0.311973 -0.308505 -0.306134 -0.301647 -0.299968 -0.285127 -0.277364 -0.259484 -0.245989 -0.242569 -0.212378 -0.197703 -0.188284 -0.151293 -0.090398 -0.055271 -0.050302 -0.038529 -0.021876 0.039756 0.043286 0.050397 0.074424 0.083489 0.087235 0.095539 0.100757 0.104779 0.106339 0.115947 0.118466 0.125295 0.128357 0.133609 0.137608 0.140210 0.143243 0.149229 0.153646 0.161879 0.163263 0.165904 0.170254 0.180361 0.183921 0.190704 0.193731 0.196049 0.197195 0.198974 0.200669 0.202498 0.214882 0.217047 0.219271 0.224981 0.236391 0.238438 0.242211 0.254938 0.259036 0.262486 0.268166 0.273202 0.280197 0.287901 0.290964 0.293455 0.297760 0.304372 0.307584 0.317957 0.322454 0.324925 0.328282 0.332612 0.338278 0.345426 0.347002 0.349404 0.352177 0.358709 0.363627 0.366706 0.375703 0.377743 0.381742 0.384778 0.391433 0.392703 0.396558 0.404745 0.406185 0.414882 0.416098 0.419104 0.423152 0.429452 0.437436 0.441923 0.452586 0.459533 0.464434 0.471875 0.478269 0.483334 0.489322 0.501938 0.511541 0.522812 0.528794 0.542259 0.548015 0.559582 0.568959 0.576447 0.588477 0.601835 0.610780 0.619292 0.620335 0.639110 0.639428 0.655127 0.673546 0.687911 0.696722 0.709441 0.724309 0.752084 0.769473 0.789589 0.817832 0.833610 0.842233 0.875142 0.875995 0.886478 0.892075 0.895608 0.903669 0.912826 0.916054 0.925252 0.931996 0.933608 0.955283 0.958877 0.963585 0.983663 0.992175 1.011885 1.025742 1.034752 1.047505 1.064714 1.075831 1.081263 1.090603 1.093609 1.106254 1.111329 1.124241 1.131141 1.137000 1.142982 1.153763 1.169558 1.183385 1.192295 1.200938 1.210526 1.223261 1.248019 1.266174 1.309854 1.328015 1.347713 1.401467 1.431319 1.452315 1.463913 1.507930 1.575763 1.730076 1.927822 22.267239 22.392532 22.479247 22.524625 22.538500 22.552469 22.562422 22.570109 22.578328 22.603737 22.635594 22.653282 22.658406 22.667058 22.673099 22.678290 22.697219 22.757414 22.763410 22.788546 31.497765 31.579120 41.579974 52.986540</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.052611366551D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10885.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:14:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">F O N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.167513 -0.181575 -0.030573 -0.412962 0.094684 0.156213 0.091819 -0.454443 0.194428 0.003228 -0.331022 -0.324285 0.330565 -0.362314 -0.389025 -0.291461 -0.753543 -0.743629 -0.213137 -0.364781 -0.332158 -0.376267 -0.377075 0.311120 0.238702 0.214506 0.317765 0.257327 0.168746 0.237975 0.171917 0.241319 0.237048 0.215029 0.217643 0.244535 0.218389 0.215733 0.242455 0.231494 0.231032 0.253237 0.254452 0.256747 0.257654</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        z3="-1.52764982"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.77271727"
                        y3="3.89634809"
                        z3="-2.14387494"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1175423"
                        y3="4.82462668"
                        z3="-0.10883833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.96481538"
                        y3="3.34408721"
                        z3="-0.62101857"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.53190513"
                        y3="-0.35754477"
                        z3="-0.21313472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.31558234"
                        y3="-4.89612302"
                        z3="-0.5483823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.07141393"
                        y3="5.55056054"
                        z3="-1.69738544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.25586829"
                        y3="5.86206389"
                        z3="-0.54468514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.19662572"
                        y3="4.9675664"
                        z3="-0.00123588"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.68758131"
                        y3="4.09094108"
                        z3="1.6732888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.87703853"
                        y3="2.51030947"
                        z3="1.81248261"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.98990159"
                        y3="3.99570318"
                        z3="2.25602754"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.88426722"
                        y3="-2.4029304"
                        z3="-0.49867259"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.82120643"
                        y3="-4.6603416"
                        z3="-0.6647271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.65004586"
                        y3="-2.3103741"
                        z3="-1.59938033"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.02360195"
                        y3="0.53338711"
                        z3="1.62979348"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.13198353"
                        y3="-1.94475369"
                        z3="-1.4411061"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.51253333"
                        y3="0.89008348"
                        z3="1.78263586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.2252031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;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">000050970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H21FN2O)]</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="-6.31978"
                        y3="-0.30886"
                        z3="0.26495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.49235"
                        y3="1.6938"
                        z3="0.33618"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.86711"
                        y3="3.14215"
                        z3="-0.12207"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.35622"
                        y3="-2.59164"
                        z3="-0.21988"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48866"
                        y3="-0.47825"
                        z3="-0.02337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60269"
                        y3="-1.42054"
                        z3="-0.20427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70962"
                        y3="-1.25259"
                        z3="-0.03644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.89991"
                        y3="1.67964"
                        z3="-0.17607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03123"
                        y3="-2.73573"
                        z3="-0.31317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53666"
                        y3="0.99791"
                        z3="0.07217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.11773"
                        y3="3.7706"
                        z3="-1.24372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20533"
                        y3="3.74359"
                        z3="0.10162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15456"
                        y3="-0.94086"
                        z3="0.03557"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.02128"
                        y3="-1.32004"
                        z3="-0.27933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.79146"
                        y3="-3.91211"
                        z3="-0.47399"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79341"
                        y3="-2.48721"
                        z3="-0.44345"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.49293"
                        y3="5.12139"
                        z3="-0.84803"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.71939"
                        y3="3.5716"
                        z3="1.54479"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.19126"
                        y3="-3.77334"
                        z3="-0.53909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.04811"
                        y3="-1.63675"
                        z3="-0.83164"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.69642"
                        y3="-0.02236"
                        z3="0.97625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.44164"
                        y3="-1.43027"
                        z3="-0.76689"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.08712"
                        y3="0.18726"
                        z3="1.0611"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.92932"
                        y3="-0.52152"
                        z3="0.18708"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.58306"
                        y3="1.31427"
                        z3="0.61495"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30789"
                        y3="1.28162"
                        z3="-1.14502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.0284"
                        y3="-3.35762"
                        z3="-0.19615"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.30035"
                        y3="3.08756"
                        z3="-1.52765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.77272"
                        y3="3.89635"
                        z3="-2.14387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.11754"
                        y3="4.82463"
                        z3="-0.10884"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.96482"
                        y3="3.34409"
                        z3="-0.62102"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.53191"
                        y3="-0.35755"
                        z3="-0.21314"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.31558"
                        y3="-4.89612"
                        z3="-0.54838"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.07141"
                        y3="5.55056"
                        z3="-1.69739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.25587"
                        y3="5.86206"
                        z3="-0.54469"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.19663"
                        y3="4.96757"
                        z3="-0.00124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.68758"
                        y3="4.09094"
                        z3="1.67329"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.87704"
                        y3="2.51031"
                        z3="1.81248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.9899"
                        y3="3.9957"
                        z3="2.25603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.88427"
                        y3="-2.40293"
                        z3="-0.49867"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.82121"
                        y3="-4.66034"
                        z3="-0.66473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.65005"
                        y3="-2.31037"
                        z3="-1.59938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.0236"
                        y3="0.53339"
                        z3="1.62979"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.13198"
                        y3="-1.94475"
                        z3="-1.44111"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.51253"
                        y3="0.89008"
                        z3="1.78264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 F 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.2252031999998</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/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;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-12962.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=000050970-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">000050970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000318 0.000050 0.051501 0.017390</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">-4.969994e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1940.1713200513</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-6.319781"
                                 y3="-0.308862"
                                 z3="0.264947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.492353"
                                 y3="1.693798"
                                 z3="0.336177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.867112"
                                 y3="3.142145"
                                 z3="-0.122074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.356224"
                                 y3="-2.591636"
                                 z3="-0.219876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.488662"
                                 y3="-0.478254"
                                 z3="-0.023373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.60269"
                                 y3="-1.420543"
                                 z3="-0.204266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.709618"
                                 y3="-1.252594"
                                 z3="-0.036441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.899908"
                                 y3="1.679636"
                                 z3="-0.176065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.031228"
                                 y3="-2.735732"
                                 z3="-0.31317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.536655"
                                 y3="0.997906"
                                 z3="0.072171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.117726"
                                 y3="3.770595"
                                 z3="-1.243721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.205328"
                                 y3="3.743594"
                                 z3="0.10162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.154564"
                                 y3="-0.940855"
                                 z3="0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.021281"
                                 y3="-1.32004"
                                 z3="-0.279327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.791459"
                                 y3="-3.912112"
                                 z3="-0.473991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.793412"
                                 y3="-2.487208"
                                 z3="-0.443452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.492925"
                                 y3="5.121393"
                                 z3="-0.848029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.719387"
                                 y3="3.571598"
                                 z3="1.544786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.191258"
                                 y3="-3.773339"
                                 z3="-0.539087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.048106"
                                 y3="-1.636753"
                                 z3="-0.831639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.696422"
                                 y3="-0.02236"
                                 z3="0.976249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.441641"
                                 y3="-1.430267"
                                 z3="-0.76689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.087124"
                                 y3="0.187259"
                                 z3="1.061096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.929317"
                                 y3="-0.521515"
                                 z3="0.187077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.583057"
                                 y3="1.314266"
                                 z3="0.614948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.307894"
                                 y3="1.281624"
                                 z3="-1.145024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.028403"
                                 y3="-3.357615"
                                 z3="-0.196149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.300349"
                                 y3="3.08756"
                                 z3="-1.52765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.772717"
                                 y3="3.896348"
                                 z3="-2.143875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.117542"
                                 y3="4.824627"
                                 z3="-0.108838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.964815"
                                 y3="3.344087"
                                 z3="-0.621019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.531905"
                                 y3="-0.357545"
                                 z3="-0.213135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.315582"
                                 y3="-4.896123"
                                 z3="-0.548382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.071414"
                                 y3="5.550561"
                                 z3="-1.697385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.255868"
                                 y3="5.862064"
                                 z3="-0.544685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.196626"
                                 y3="4.967566"
                                 z3="-0.001236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.687581"
                                 y3="4.090941"
                                 z3="1.673289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.877039"
                                 y3="2.510309"
                                 z3="1.812483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.989902"
                                 y3="3.995703"
                                 z3="2.256028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.884267"
                                 y3="-2.40293"
                                 z3="-0.498673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.821206"
                                 y3="-4.660342"
                                 z3="-0.664727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.650046"
                                 y3="-2.310374"
                                 z3="-1.59938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.023602"
                                 y3="0.533387"
                                 z3="1.629793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.131984"
                                 y3="-1.944754"
                                 z3="-1.441106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.512533"
                                 y3="0.890083"
                                 z3="1.782636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.2252031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.162357 0.000000 8.892944 2.806204 0.000000 6.403915 4.323502 6.150531 0.000000 6.816650 2.410286 3.875197 2.284476 0.000000 8.013834 3.792150 4.571083 2.282334 1.470268 0.000000 5.696964 2.977797 5.095155 1.396986 1.426761 2.324466 0.000000 8.468288 2.446529 1.463873 4.830716 2.582909 3.114521 3.927734 0.000000 7.762812 4.729026 5.940089 1.398031 2.339779 1.438107 2.303654 4.502097 0.000000 6.982515 1.269969 2.530930 3.710436 1.480027 2.657394 2.574829 1.544291 3.785914 0.000000 8.615948 3.066189 1.488160 6.610505 4.465164 5.316349 5.479885 2.474633 6.573104 3.123623 0.000000 10.352622 4.234327 1.484117 7.274830 5.021942 5.415748 6.348839 2.457876 6.846928 3.829032 2.483698 0.000000 4.219131 3.129650 5.733203 2.454456 2.684049 3.795336 1.479944 4.832236 3.673210 3.317046 5.877263 7.118769 0.000000 9.411384 4.669870 4.611717 3.609436 2.681096 1.424126 3.739405 3.204091 2.442466 3.416108 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10.720208 10.070918 9.388120 2.513711 5.023310 0.000000 2.647073 4.347419 7.028483 5.779907 5.490534 6.832476 4.728876 6.751245 6.947821 5.332131 7.011134 8.398435 3.458990 8.117554 8.239767 9.238522 7.062506 8.660924 9.299801 3.919679 2.186566 3.448062 1.093414 2.170743 7.203529 7.432545 5.839323 6.241052 7.997467 8.790697 9.146864 8.381686 8.537022 7.318069 7.963132 6.199606 9.741640 8.544644 8.133604 10.215094 10.307667 5.014959 2.519002 4.337342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H21FN2O</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="5.899276"
                                 y3="-2.290045"
                                 z3="0.170136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.226251"
                                 y3="-1.633965"
                                 z3="0.318852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.980322"
                                 y3="-1.914906"
                                 z3="-0.140429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.468418"
                                 y3="2.330115"
                                 z3="-0.008009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.193327"
                                 y3="0.766512"
                                 z3="0.104134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.802355"
                                 y3="2.101227"
                                 z3="0.00765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.220337"
                                 y3="0.959128"
                                 z3="0.094071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.388779"
                                 y3="-0.576084"
                                 z3="-0.116882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.273201"
                                 y3="3.054108"
                                 z3="-0.050209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.863546"
                                 y3="-0.552919"
                                 z3="0.123876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.575945"
                                 y3="-2.732529"
                                 z3="-1.316267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.445887"
                                 y3="-1.904727"
                                 z3="0.093278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.396218"
                                 y3="0.060558"
                                 z3="0.104466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1296"
                                 y3="2.616274"
                                 z3="-0.028157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.084032"
                                 y3="4.449182"
                                 z3="-0.125493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.333477"
                                 y3="4.008268"
                                 z3="-0.106847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.582054"
                                 y3="-4.242044"
                                 z3="-1.011425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.829277"
                                 y3="-1.618828"
                                 z3="1.558829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.242407"
                                 y3="4.921076"
                                 z3="-0.15394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.49548"
                                 y3="0.363209"
                                 z3="-0.752716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.502091"
                                 y3="-1.056152"
                                 z3="0.978469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.669513"
                                 y3="-0.418014"
                                 z3="-0.742458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.672351"
                                 y3="-1.840223"
                                 z3="1.008712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.730564"
                                 y3="-1.503756"
                                 z3="0.147007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.84703"
                                 y3="-0.004249"
                                 z3="0.713118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.59485"
                                 y3="0.015238"
                                 z3="-1.050488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.40254"
                                 y3="2.735954"
                                 z3="0.034672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.547525"
                                 y3="-2.444553"
                                 z3="-1.589545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.227776"
                                 y3="-2.513992"
                                 z3="-2.200836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.827146"
                                 y3="-2.906103"
                                 z3="-0.176016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.967986"
                                 y3="-1.177981"
                                 z3="-0.583394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.000456"
                                 y3="1.958917"
                                 z3="0.003594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.932529"
                                 y3="5.141208"
                                 z3="-0.163217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.258817"
                                 y3="-4.817636"
                                 z3="-1.899278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.585577"
                                 y3="-4.606355"
                                 z3="-0.723481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.887335"
                                 y3="-4.446628"
                                 z3="-0.179732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.925594"
                                 y3="-1.685531"
                                 z3="1.69024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.519299"
                                 y3="-0.609147"
                                 z3="1.88641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.344858"
                                 y3="-2.354395"
                                 z3="2.223779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.357047"
                                 y3="4.397852"
                                 z3="-0.132253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.436416"
                                 y3="5.997287"
                                 z3="-0.213302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.416756"
                                 y3="1.187197"
                                 z3="-1.471388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.660878"
                                 y3="-1.312768"
                                 z3="1.622806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.508925"
                                 y3="-0.204859"
                                 z3="-1.410132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.763137"
                                 y3="-2.699395"
                                 z3="1.678888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.2252031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;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">0.2451539 0.1619984 0.1030434</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= 17391 NPrTT= 88977 LenC2= 14689 LenP2D= 45529.</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= 282 RedAO= T EigKep= 5.68D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45.</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">-1057.51500794106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.55211501540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037107074336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.30194545289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.250169562507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.71629530584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414349852953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.83647596494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120180659099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.91667612366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080200158719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92481879763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008142673974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92808799731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003269199674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92853253642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000444539110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92864712726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114590845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92865510705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007979784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870432570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049218648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870380061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000525084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870490586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001105244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870505614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870513148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870513916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870513935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870513943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.92870513945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1057.92870514</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.052611429880e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.346194784589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.295483329518e+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=807738172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261064 IEndB=      261064 NGot=   939524096 MDV=   143118377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118377 LenY=   143038412</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=  39903 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523360 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=807490405.</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= 39903 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.75D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.04D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 8.22D-01 7.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.57D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.83D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.75D-12 2.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.37D-15 3.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 647 with 138 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 254.88 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">321.720 -43.458 302.021 -9.799 -15.661 140.909</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">592.892 -90.443 570.856 -24.403 -58.695 246.084</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">PT5232.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:37:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-24.27724 -18.73760 -14.06358 -13.97854 -9.99744 -9.97991 -9.96982 -9.95465 -9.93792 -9.93082 -9.92678 -9.92448 -9.92266 -9.92210 -9.92114 -9.92046 -9.91871 -9.91457 -9.91378 -9.91331 -9.91055 -9.90404 -9.87838 -9.86678 -1.10549 -0.93522 -0.92146 -0.82899 -0.80121 -0.77875 -0.73702 -0.71430 -0.69846 -0.67921 -0.67700 -0.67441 -0.65942 -0.62360 -0.59007 -0.57709 -0.57592 -0.55276 -0.54884 -0.53941 -0.50730 -0.50541 -0.48770 -0.46684 -0.45962 -0.44934 -0.43850 -0.42610 -0.41605 -0.41018 -0.40640 -0.40257 -0.39809 -0.39672 -0.39378 -0.39132 -0.39001 -0.37706 -0.37398 -0.36354 -0.34985 -0.34529 -0.34188 -0.33527 -0.33014 -0.32294 -0.32147 -0.31284 -0.31198 -0.30850 -0.30613 -0.30165 -0.29997 -0.28513 -0.27737 -0.25949 -0.24598 -0.24257 -0.21238 -0.19771 -0.18830 -0.15129</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.09040 -0.05527 -0.05030 -0.03853 -0.02188 0.03975 0.04328 0.05039 0.07442 0.08350 0.08722 0.09554 0.10075 0.10477 0.10633 0.11595 0.11846 0.12529 0.12835 0.13361 0.13760 0.14021 0.14324 0.14922 0.15365 0.16187 0.16326 0.16591 0.17025 0.18036 0.18393 0.19069 0.19373 0.19605 0.19719 0.19898 0.20067 0.20249 0.21489 0.21705 0.21926 0.22499 0.23639 0.23843 0.24219 0.25493 0.25903 0.26246 0.26813 0.27318 0.28017 0.28789 0.29097 0.29346 0.29775 0.30436 0.30758 0.31794 0.32244 0.32495 0.32829 0.33262 0.33827 0.34540 0.34699 0.34941 0.35217 0.35869 0.36362 0.36669 0.37572 0.37774 0.38175 0.38477 0.39144 0.39269 0.39655 0.40474 0.40618 0.41486 0.41608 0.41910 0.42314 0.42946 0.43744 0.44194 0.45257 0.45951 0.46443 0.47187 0.47826 0.48332 0.48931 0.50192 0.51154 0.52280 0.52878 0.54226 0.54803 0.55959 0.56897 0.57644 0.58850 0.60183 0.61078 0.61929 0.62034 0.63912 0.63946 0.65516 0.67357 0.68794 0.69672 0.70944 0.72436 0.75211 0.76948 0.78961 0.81782 0.83360 0.84227 0.87514 0.87600 0.88648 0.89207 0.89562 0.90367 0.91282 0.91604 0.92525 0.93201 0.93360 0.95528 0.95888 0.96359 0.98366 0.99215 1.01184 1.02574 1.03474 1.04749 1.06472 1.07583 1.08126 1.09060 1.09360 1.10626 1.11133 1.12424 1.13113 1.13704 1.14298 1.15376 1.16956 1.18338 1.19230 1.20096 1.21054 1.22326 1.24801 1.26615 1.30986 1.32800 1.34776 1.40146 1.43131 1.45232 1.46391 1.50792 1.57573 1.73010 1.92782 22.26724 22.39253 22.47925 22.52463 22.53850 22.55247 22.56242 22.57010 22.57833 22.60374 22.63559 22.65328 22.65841 22.66706 22.67310 22.67829 22.69722 22.75741 22.76341 22.78854 31.49777 31.57913 41.57995 52.98654</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">F O N N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.202778 -0.227775 -0.104549 -0.492012 0.079784 0.148400 0.170004 -0.457524 0.204813 0.077195 -0.327370 -0.316818 0.324239 -0.340772 -0.377859 -0.291983 -0.682227 -0.678382 -0.213910 -0.386343 -0.306410 -0.382661 -0.391115 0.324026 0.227672 0.221572 0.326403 0.236034 0.177984 0.208494 0.175855 0.242271 0.235860 0.201554 0.197940 0.247824 0.207700 0.202010 0.236185 0.225330 0.228061 0.247654 0.287658 0.257278 0.260689</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 O N N C 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">-0.202778 -0.227775 -0.104549 -0.165609 0.079784 0.148400 0.170004 -0.008280 0.204813 0.077195 0.086648 0.067531 0.324239 -0.098501 -0.142000 -0.066653 -0.034909 -0.032486 0.014150 -0.138689 -0.018753 -0.125384 -0.130426 0.324026</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">-2.40594323e-01 1.81232407e+00 -3.58845036e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21720165e+02 -4.34576899e+01 3.02021459e+02 -9.79926538e+00 -1.56608375e+01 1.40908516e+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">-6.5207 -0.0009 -0.0007 -0.0005 1.3258 4.9403 19.7984 28.2799 32.5314</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">19.4895 28.2385 32.5262 48.7693 49.3108 68.2205 77.8996 90.1777 103.2590 121.2599 153.6454 181.0099 191.8330 216.2462 230.6677 251.3456 265.5674 285.9140 294.6715 311.5033 316.8309 358.3927 364.6478 385.8845 408.7517 413.4099 434.8905 451.8677 471.4280 502.5929 531.2744 545.6666 578.0869 586.3054 601.4439 616.5518 632.5027 643.1081 699.7243 729.2815 740.1225 753.8347 763.3295 775.3161 780.6954 794.6915 799.9536 809.0363 829.0246 835.2752 851.6288 896.3224 911.9627 934.3840 940.0348 950.5485 952.3260 974.9881 985.9733 1003.7298 1008.3823 1023.9685 1053.0375 1075.1178 1085.0969 1096.2482 1107.6685 1107.8196 1120.2851 1158.0968 1160.4082 1170.8041 1198.5374 1206.9444 1221.1278 1250.4180 1252.1637 1267.5614 1284.9509 1294.7328 1297.1555 1304.8648 1326.1548 1342.2799 1367.4862 1369.3385 1372.8023 1382.2904 1386.8204 1401.1858 1410.3195 1418.8205 1444.8115 1457.5469 1461.0694 1463.9473 1470.3310 1475.9054 1478.1812 1483.2121 1483.4281 1489.7197 1528.7217 1567.3681 1586.5500 1589.7248 1611.6144 1629.4063 2803.2960 2832.6313 2856.3802 2981.0958 2982.9492 3013.8844 3036.0782 3057.7409 3072.5933 3078.1418 3094.1719 3101.0437 3130.3725 3132.3562 3140.7997 3162.2504 3173.0824 3176.4137 3188.1671 3208.6645 3584.0913</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.9747 3.6581 3.2720 4.3898 5.0676 2.4845 3.6562 3.1786 3.7028 4.2838 5.5509 1.5803 2.4044 1.7001 4.4911 2.6340 5.0803 3.5065 2.1045 5.2290 3.5043 6.8328 3.3791 5.0056 4.5676 2.9779 2.9732 3.4319 2.7224 3.1717 7.5501 3.2401 3.8806 3.2424 1.2674 6.2603 5.2843 6.3252 4.4223 3.4308 3.0904 1.4994 3.8538 2.0773 5.5132 1.2154 1.7120 1.2691 2.8224 2.2843 1.4802 5.4317 2.0094 1.3897 1.3849 1.3595 4.2353 1.3701 2.0253 3.0469 2.3727 2.2725 3.1391 1.8710 2.4891 1.9389 1.3539 1.8649 1.8119 1.5493 1.8278 1.2350 2.0249 2.0099 2.2924 1.6442 1.4747 1.5924 1.4769 1.6571 1.2932 2.4183 2.0363 1.6844 3.9898 1.3692 1.3171 1.2659 1.2441 4.3155 4.8783 2.8772 1.4361 2.1170 1.0648 1.1190 1.0699 1.8615 1.3287 1.1102 2.4432 1.0800 4.7372 7.3333 6.4874 7.5019 6.4843 6.9719 1.0704 1.0722 1.0718 1.0361 1.0358 1.0829 1.0866 1.0924 1.0975 1.0934 1.1001 1.0999 1.0859 1.0896 1.0911 1.0977 1.0914 1.0954 1.0940 1.0953 1.0803</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0011 0.0017 0.0020 0.0062 0.0073 0.0068 0.0131 0.0152 0.0233 0.0371 0.0772 0.0305 0.0521 0.0468 0.1408 0.0980 0.2111 0.1689 0.1077 0.2989 0.2073 0.5171 0.2647 0.4392 0.4496 0.2999 0.3313 0.4129 0.3565 0.4720 1.2556 0.5684 0.7641 0.6567 0.2701 1.4021 1.2455 1.5413 1.2757 1.0751 0.9974 0.5020 1.3230 0.7357 1.9798 0.4522 0.6455 0.4894 1.1429 0.9390 0.6325 2.5711 0.9846 0.7149 0.7210 0.7238 2.2631 0.7674 1.1600 1.8086 1.4215 1.4039 2.0509 1.2742 1.7267 1.3729 0.9787 1.3484 1.3398 1.2243 1.4501 0.9975 1.7138 1.7251 2.0140 1.5146 1.3624 1.5075 1.4367 1.6366 1.2820 2.4260 2.1100 1.7881 4.3959 1.5127 1.4624 1.4251 1.4098 4.9920 5.7168 3.4125 1.7663 2.6498 1.3392 1.4130 1.3628 2.3890 1.7105 1.4390 3.1677 1.4122 6.5228 10.6144 9.6212 11.1703 9.9229 10.9058 4.9559 5.0689 5.1520 5.4252 5.4303 5.7954 5.9015 6.0175 6.1045 6.1040 6.2053 6.2319 6.2697 6.2990 6.3414 6.4673 6.4743 6.5117 6.5516 6.6441 8.1761</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">1.4156 0.0228 0.5895 0.4550 0.0175 0.5076 0.2745 1.3599 0.4848 0.5214 0.9593 3.2124 1.0460 1.7995 0.8313 3.2477 2.4285 0.3545 4.9979 5.6493 3.8761 0.9987 4.4943 0.4666 0.9840 0.3726 1.9504 3.5983 6.8642 15.5876 16.1001 3.8057 19.3025 4.1103 71.7387 5.0611 5.6645 1.4993 3.7309 4.7550 13.5756 93.7520 6.3660 15.2400 18.6888 5.7920 18.2733 2.6358 21.3172 54.4181 0.8687 6.8702 1.9139 1.7001 6.7065 2.1516 80.1613 0.8091 6.4841 12.8254 7.1008 12.6994 49.2344 17.9640 3.7322 7.2188 16.1096 22.7326 1.1261 70.5152 43.9296 14.4395 54.9374 34.7806 36.5070 3.2804 2.5519 4.4383 35.9742 4.1636 26.7326 3.7965 1.0504 23.5626 13.8894 5.0993 2.0451 24.6279 24.3268 48.3411 54.0211 78.0489 39.8430 44.0499 6.0818 6.2296 9.0732 69.0001 63.4492 27.0304 46.9714 6.1995 91.8975 42.5991 41.6326 24.1039 57.9145 1.3617 94.9949 78.6120 167.0827 43.2673 28.6069 19.6780 13.8323 8.0193 72.7426 64.4145 29.3038 34.2324 0.0719 8.5848 13.1833 31.6422 2.5533 4.8249 17.2588 1.3126 47.2004</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21FN2O/c1-3-23(4-2)13-18(24)19-16-7-5-6-8-17(16)22-20(19)14-9-11-15(21)12-10-14/h5-12,22H,3-4,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,16,19,14,15,20,21,22,23,8,13,24,6,9,10,5,7,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45FO1NNC3C3C3CC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s3;s4s6;s2s5s8;s3;s3;s7;s6;s9;s14;s11;s12;s15s16;s13;s13;s20;s21;s1s22s23;s8;s8;s4;s11;s11;s12;s12;s14;s15;s17;s17;s17;s18;s18;s18;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
