<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131567</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-Jul-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="-6.4581"
                        y3="-0.4887"
                        z3="0.0017"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4456"
                        y3="1.2959"
                        z3="-0.0032"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.8828"
                        y3="-0.0426"
                        z3="0.0054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.0116"
                        y3="-0.9240"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1876"
                        y3="-0.2137"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9117"
                        y3="1.1457"
                        z3="-0.0014"/>
                  <atom elementType="C" id="a7" x3="3.5250" y3="0.3503" z3="0.0039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5255"
                        y3="-0.6336"
                        z3="0.0035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9093"
                        y3="0.0147"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8731"
                        y3="2.1488"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2026"
                        y3="1.7130"
                        z3="0.0015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3402"
                        y3="-0.1153"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.2921"
                        y3="-1.4112"
                        z3="0.0077"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1496"
                        y3="1.0242"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9313"
                        y3="-1.3819"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.8056"
                        y3="-1.5038"
                        z3="-0.0134"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5388"
                        y3="0.8981"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3205"
                        y3="-1.5079"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1242"
                        y3="-0.3680"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7389"
                        y3="-1.6960"
                        z3="0.0059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6132"
                        y3="3.1999"
                        z3="-0.0029"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9937"
                        y3="2.4605"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.5797"
                        y3="0.6941"
                        z3="0.0100"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9259"
                        y3="-1.9244"
                        z3="0.9046"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9041"
                        y3="-1.9349"
                        z3="-0.8738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7327"
                        y3="2.0282"
                        z3="-0.0022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3256"
                        y3="-2.2852"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.2175"
                        y3="-1.0218"
                        z3="-0.9067"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.2427"
                        y3="-1.0128"
                        z3="0.8627"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.1249"
                        y3="-2.5506"
                        z3="-0.0125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1654"
                        y3="1.7852"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7769"
                        y3="-2.4933"
                        z3="0.0011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 F 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.17170319999985</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/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/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-4535.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=000131567.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">1 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">19 6 9 7 13 23 5 9 6 8 10 8 11 20 12 11 21 22 14 15 16 24 25 17 26 18 27 28 29 30 19 31 19 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3394 1.3656 1.3625 1.4135 1.4285 1.0141 1.3739 1.315 1.3871 1.4022 1.3894 1.4025 1.4003 1.0836 1.4368 1.3991 1.0828 1.0884 1.3977 1.3977 1.5165 1.0963 1.0963 1.3949 1.0871 1.3949 1.0876 1.0954 1.0953 1.0944 1.3949 1.0861 1.3947 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 7 7 13 5 4 4 6 2 2 5 3 3 8 5 5 7 2 2 4 6 6 11 7 7 10 9 9 14 3 3 3 16 16 24 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 13 23 23 9 6 8 8 5 10 10 8 11 11 7 20 20 4 12 12 11 21 21 10 22 22 14 15 15 16 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">103.5818 122.7887 117.2711 119.9393 103.3198 109.659 131.4437 118.8973 107.7876 127.4692 124.7432 119.312 119.4495 121.2385 118.0262 118.7822 123.1916 115.6519 115.0877 129.2602 115.6352 122.3273 122.0375 121.4597 120.066 118.4744 120.1954 120.2088 119.5957 110.1478 110.7381 110.7917 108.4315 108.2322 108.42 120.2 122.0632 117.7368 120.2002 121.1389 118.661 111.0852 111.0868 110.4614 107.7566 108.1697 108.1609 120.0008 120.0487 119.9505 120.0037 120.0343 119.962 119.9846 120.0158 119.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 9 6 6 13 13 23 23 7 7 7 23 23 23 9 9 5 5 4 4 8 8 4 4 6 6 2 2 5 5 3 3 11 11 3 3 8 8 2 2 4 4 6 6 21 21 9 9 15 15 9 9 14 14 3 3 3 24 24 24 25 25 25 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 9 9 7 7 7 7 13 13 13 13 13 13 5 5 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">5 10 4 12 8 11 8 11 16 24 25 16 24 25 6 8 2 12 2 10 2 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 14 15 14 15 7 22 7 22 17 26 17 26 18 27 18 27 28 29 30 28 29 30 28 29 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-0.0313 179.9967 0.0298 179.8884 -0.0552 -179.9921 -179.7236 0.3395 179.1041 -60.9602 59.3824 -1.2361 118.6996 -120.9577 -0.0068 179.9989 -0.0147 -179.8493 0.025 179.9979 -179.9799 -0.007 -179.9943 -0.0427 0.0118 179.9635 179.9701 -0.0228 0.0027 -179.9903 -179.9489 0.1018 -0.0131 -179.9624 179.9448 -0.0485 0.0091 -179.9843 0.0003 -179.9845 179.8358 -0.1491 -0.0036 179.9899 179.9895 -0.0171 -179.9797 0.0119 0.0052 179.9969 179.9892 -0.0133 0.0043 -179.9982 -59.9188 60.0147 -179.957 178.7594 -61.3071 58.7212 61.3432 -178.7233 -58.695 -0.0097 179.9971 179.9983 0.0051 -0.0093 179.9954 179.9932 -0.0022 -179.9877 0.0047 0.0054 179.9979 179.9972 0.0047 -0.0074 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8177 LenP2D= 26666.</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= 216 RedAO= T EigKep= 3.35D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 4 out of a maximum of 179</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="90">0.00548 0.01313 0.01395 0.01513 0.01602 0.01901 0.01961 0.02036 0.02057 0.02070 0.02093 0.02109 0.02123 0.02126 0.02136 0.02139 0.02148 0.02156 0.02157 0.02157 0.02158 0.02165 0.02199 0.02206 0.02439 0.04555 0.05619 0.05695 0.05743 0.09223 0.12756 0.14173 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16132 0.19786 0.21941 0.22003 0.22041 0.22488 0.23229 0.23541 0.24502 0.24945 0.25000 0.25000 0.25035 0.25259 0.30789 0.31839 0.34089 0.34096 0.34198 0.34226 0.34311 0.35001 0.35060 0.35136 0.35209 0.35278 0.35578 0.35673 0.36143 0.40768 0.41225 0.41949 0.42055 0.42257 0.43145 0.44069 0.45063 0.45292 0.45472 0.45882 0.46104 0.46428 0.46491 0.46913 0.47627 0.49693 0.53286 0.55827 0.60903</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.43440904D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244853 0.00000622 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000246 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.65865 2.68066 2.70534 2.63568 2.76828 1.92581 2.68165 2.52337 2.69163 2.66221 2.64495 2.69404 2.72441 2.06345 2.75611 2.66265 2.06603 2.07328 2.68807 2.69000 2.90708 2.10204 2.10157 2.66207 2.06723 2.65907 2.06755 2.09019 2.09040 2.08553 2.65862 2.06721 2.66089 2.06711 1.80760 2.16171 2.06581 2.05562 1.83928 1.90356 2.27142 2.10821 1.88240 2.25447 2.14632 2.11798 2.07093 2.09427 2.05329 2.09967 2.13023 1.99193 2.05354 2.23771 2.02980 2.13497 2.11842 2.13449 2.07061 2.07809 2.11577 2.07904 2.08838 1.93213 1.92271 1.92078 1.91328 1.91317 1.86044 2.10110 2.08455 2.09754 2.10206 2.07123 2.10989 1.93856 1.93891 1.92424 1.89444 1.88325 1.88258 2.06558 2.12249 2.09512 2.06503 2.12239 2.09577 2.06954 2.06942 2.14423 -0.00002 -3.14128 0.00009 -3.14142 -0.00067 3.14129 -3.13323 0.00873 3.13338 -1.03072 1.01573 -0.01719 2.10189 -2.13484 0.00010 3.14123 -0.00012 3.14139 -0.00004 3.14124 -3.14123 0.00005 3.14150 -0.00068 -0.00059 3.14041 3.14159 -0.00023 0.00038 -3.14143 -3.14053 0.00166 0.00069 -3.14030 3.14096 -0.00036 -0.00026 -3.14159 -0.00058 3.14104 3.14111 -0.00046 -0.00027 3.14105 3.14154 -0.00032 3.14159 0.00003 -0.00002 -3.14158 3.14158 -0.00002 0.00001 -3.14159 -1.05476 1.05574 -3.14141 3.10379 -1.06889 1.01714 1.06737 -3.10531 -1.01927 0.00002 -3.14158 3.14158 -0.00003 0.00000 3.14157 -3.14159 -0.00001 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00002 -3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00095 -0.00082 0.00110 0.00047 0.00004 -0.00013 -0.00035 -0.00208 -0.00158 0.00001 0.00000 -0.00020 -0.00065 -0.00013 0.00007 -0.00006 -0.00016 -0.00016 -0.00024 -0.00020 -0.00027 -0.00032 -0.00031 0.00011 -0.00020 0.00005 -0.00008 -0.00023 -0.00023 -0.00016 -0.00039 -0.00023 -0.00041 -0.00021 -0.00045 0.00004 0.00000 -0.00004 0.00042 -0.00007 -0.00018 0.00024 0.00037 -0.00027 -0.00009 -0.00021 0.00042 -0.00021 0.00001 -0.00012 0.00011 -0.00027 -0.00070 0.00097 0.00004 0.00001 -0.00005 0.00001 0.00006 -0.00007 -0.00004 -0.00002 0.00006 0.00011 -0.00005 -0.00003 -0.00005 -0.00006 0.00008 -0.00005 0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00004 0.00003 0.00022 -0.00007 -0.00012 -0.00011 -0.00011 0.00014 -0.00003 -0.00010 0.00016 -0.00006 -0.00008 -0.00016 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00281 0.00119 0.00242 -0.00103 0.00048 -0.00011 0.00108 -0.00123 -0.00194 -0.00107 -0.00042 0.00004 -0.00028 -0.00026 -0.00040 -0.00044 -0.00020 -0.00013 -0.00040 -0.00007 -0.00119 -0.00031 -0.00030 -0.00034 -0.00017 -0.00039 -0.00020 -0.00037 -0.00038 -0.00012 -0.00116 -0.00046 -0.00102 -0.00045 0.00049 0.00003 0.00132 -0.00136 0.00140 0.00004 -0.00064 0.00060 -0.00014 0.00071 -0.00057 0.00048 0.00038 -0.00086 0.00039 0.00017 -0.00056 -0.00178 -0.00017 0.00196 0.00052 0.00006 -0.00059 -0.00008 -0.00070 0.00078 -0.00026 -0.00017 0.00042 -0.00036 -0.00055 -0.00046 0.00072 0.00074 -0.00005 -0.00003 -0.00118 0.00120 -0.00020 -0.00108 0.00128 -0.00023 -0.00031 -0.00019 0.00056 0.00010 0.00011 -0.00117 0.00120 -0.00003 -0.00108 0.00117 -0.00009 -0.00101 -0.00104 0.00205 -0.00005 -0.00002 0.00005 0.00004 -0.00012 -0.00006 0.00014 0.00020 0.00058 0.00088 0.00021 0.00034 0.00063 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00008 0.00008 0.00006 0.00006 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00028 0.00005 -0.00014 0.00017 0.00051 0.00032 -0.00061 -0.00027 -0.00046 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00118 -0.00199 0.00215 0.00157 0.00032 -0.00019 -0.00130 -0.00295 -0.00230 0.00067 0.00037 -0.00024 -0.00086 -0.00013 0.00050 0.00025 -0.00023 -0.00034 -0.00008 -0.00013 -0.00002 -0.00071 -0.00068 0.00064 -0.00045 0.00049 -0.00003 -0.00041 -0.00041 -0.00033 -0.00012 -0.00036 -0.00025 -0.00031 -0.00238 0.00030 -0.00058 0.00028 0.00032 -0.00071 -0.00035 0.00106 0.00214 -0.00153 -0.00061 -0.00114 0.00156 -0.00041 -0.00043 -0.00066 0.00109 0.00064 -0.00346 0.00282 -0.00010 0.00014 -0.00005 0.00049 0.00059 -0.00108 -0.00002 -0.00023 0.00025 0.00071 -0.00016 -0.00003 -0.00060 -0.00066 0.00073 -0.00021 0.00072 -0.00051 -0.00007 0.00070 -0.00064 0.00038 0.00038 0.00182 -0.00104 -0.00085 -0.00079 -0.00012 0.00037 -0.00025 -0.00017 0.00060 -0.00043 0.00002 -0.00034 0.00032 0.00017 0.00007 -0.00022 -0.00021 -0.00068 -0.00069 -0.00023 -0.00024 0.00151 0.00111 0.00189 0.00106 0.00066 0.00144 -0.00006 -0.00002 0.00017 0.00016 -0.00007 0.00002 -0.00011 -0.00002 0.00007 0.00013 0.00011 0.00018 0.00005 0.00007 -0.00006 -0.00004 -0.00014 -0.00020 -0.00013 -0.00019 0.00006 0.00007 0.00005 0.00006 0.00017 0.00015 0.00018 0.00016 0.00004 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00031 -0.00050 -0.00006 0.00044 -0.00036 0.00008 0.00030 -0.00051 -0.00007 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00399 -0.00080 0.00457 0.00054 0.00080 -0.00030 -0.00021 -0.00418 -0.00424 -0.00040 -0.00006 -0.00020 -0.00114 -0.00039 0.00010 -0.00019 -0.00044 -0.00046 -0.00048 -0.00020 -0.00121 -0.00101 -0.00098 0.00030 -0.00062 0.00010 -0.00022 -0.00078 -0.00079 -0.00045 -0.00128 -0.00082 -0.00127 -0.00076 -0.00190 0.00033 0.00074 -0.00108 0.00172 -0.00067 -0.00098 0.00166 0.00199 -0.00081 -0.00118 -0.00066 0.00194 -0.00128 -0.00004 -0.00049 0.00053 -0.00115 -0.00363 0.00478 0.00043 0.00021 -0.00064 0.00041 -0.00011 -0.00030 -0.00027 -0.00040 0.00067 0.00035 -0.00071 -0.00049 0.00012 0.00007 0.00068 -0.00024 -0.00045 0.00070 -0.00026 -0.00038 0.00064 0.00015 0.00007 0.00162 -0.00048 -0.00075 -0.00068 -0.00129 0.00157 -0.00028 -0.00125 0.00177 -0.00052 -0.00100 -0.00138 0.00238 0.00011 0.00004 -0.00017 -0.00017 -0.00080 -0.00074 -0.00009 -0.00004 0.00209 0.00199 0.00209 0.00139 0.00129 0.00140 -0.00006 -0.00002 0.00014 0.00015 -0.00004 0.00003 -0.00008 -0.00001 0.00006 0.00014 0.00011 0.00019 0.00003 0.00005 -0.00005 -0.00003 -0.00009 -0.00017 -0.00014 -0.00023 0.00003 0.00003 0.00009 0.00009 0.00025 0.00023 0.00024 0.00023 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00045 -0.00019 0.00061 0.00014 0.00040 -0.00031 -0.00078 -0.00053 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.66264 2.67986 2.70990 2.63622 2.76908 1.92551 2.68143 2.51919 2.68738 2.66181 2.64489 2.69384 2.72327 2.06306 2.75620 2.66246 2.06559 2.07282 2.68759 2.68980 2.90588 2.10103 2.10060 2.66237 2.06661 2.65917 2.06733 2.08941 2.08961 2.08508 2.65735 2.06639 2.65961 2.06635 1.80571 2.16204 2.06656 2.05455 1.84100 1.90289 2.27043 2.10987 1.88439 2.25365 2.14514 2.11732 2.07287 2.09300 2.05325 2.09918 2.13076 1.99079 2.04991 2.24249 2.03022 2.13518 2.11779 2.13490 2.07049 2.07779 2.11549 2.07864 2.08906 1.93248 1.92199 1.92029 1.91340 1.91324 1.86112 2.10086 2.08409 2.09824 2.10180 2.07085 2.11053 1.93871 1.93898 1.92586 1.89395 1.88250 1.88190 2.06428 2.12406 2.09484 2.06378 2.12416 2.09525 2.06854 2.06804 2.14660 0.00009 -3.14123 -0.00007 3.14159 -0.00147 3.14055 -3.13332 0.00869 3.13547 -1.02873 1.01783 -0.01580 2.10319 -2.13344 0.00003 3.14121 0.00003 3.14154 -0.00008 3.14126 -3.14131 0.00004 3.14156 -0.00053 -0.00048 3.14061 -3.14156 -0.00017 0.00034 -3.14146 -3.14062 0.00149 0.00055 -3.14053 3.14100 -0.00033 -0.00018 -3.14150 -0.00033 3.14127 3.14135 -0.00023 -0.00027 3.14106 3.14153 -0.00033 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -1.05474 1.05529 3.14158 3.10440 -1.06875 1.01754 1.06706 -3.10609 -1.01980 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14158</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002085 0.000291 0.009866 0.002448</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.213760e-05</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">19 6 9 7 13 23 5 9 6 8 10 8 11 20 12 11 21 22 14 15 16 24 25 17 26 18 27 28 29 30 19 31 19 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4069 1.4185 1.4316 1.3947 1.4649 1.0191 1.4191 1.3353 1.4243 1.4088 1.3996 1.4256 1.4417 1.0919 1.4585 1.409 1.0933 1.0971 1.4225 1.4235 1.5384 1.1124 1.1121 1.4087 1.0939 1.4071 1.0941 1.1061 1.1062 1.1036 1.4069 1.0939 1.4081 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0009|-DE/DX =   -0.0008|-DE/DX =    0.0011|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0021|-DE/DX =   -0.0016|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 7 7 13 5 4 4 6 2 2 5 3 3 8 5 5 7 2 2 4 6 6 11 7 7 10 9 9 14 3 3 3 16 16 24 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 13 23 23 9 6 8 8 5 10 10 8 11 11 7 20 20 4 12 12 11 21 21 10 22 22 14 15 15 16 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">103.568 123.857 118.3625 117.7786 105.3831 109.066 130.1426 120.7914 107.8536 129.1715 122.975 121.3515 118.6556 119.9929 117.6448 120.3021 122.0531 114.1293 117.6591 128.2116 116.2987 122.3246 121.3766 122.2971 118.637 119.0659 121.2245 119.12 119.6555 110.7031 110.163 110.0523 109.623 109.6164 106.5955 120.3841 119.4359 120.1801 120.4391 118.6729 120.888 111.0715 111.0913 110.2508 108.5432 107.9022 107.8639 118.3488 121.6095 120.0417 118.3173 121.604 120.0787 118.5758 118.569 122.8552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =    0.001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">9 9 6 6 13 13 23 23 7 7 7 23 23 23 9 9 5 5 4 4 8 8 4 4 6 6 2 2 5 5 3 3 11 11 3 3 8 8 2 2 4 4 6 6 21 21 9 9 15 15 9 9 14 14 3 3 3 24 24 24 25 25 25 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 6 9 9 7 7 7 7 13 13 13 13 13 13 5 5 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 10 4 12 8 11 8 11 16 24 25 16 24 25 6 8 2 12 2 10 2 10 7 20 7 20 11 21 11 21 5 20 5 20 10 22 10 22 14 15 14 15 7 22 7 22 17 26 17 26 18 27 18 27 28 29 30 28 29 30 28 29 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.0014 -179.9819 0.0052 180.0097 -0.0384 179.9827 -179.5211 0.5001 179.5297 -59.0558 58.1972 -0.9848 120.4296 -122.3173 0.0055 179.9794 -0.0067 179.9883 -0.0024 179.9795 -179.9792 0.0028 179.995 -0.0388 -0.0338 179.9325 -180.0001 -0.0129 0.022 -179.9908 -179.9391 0.0953 0.0395 -179.9261 179.964 -0.0208 -0.0152 -180.0 -0.033 179.9684 179.9722 -0.0264 -0.0156 179.9691 179.997 -0.0183 -180.0 0.0019 -0.0014 -179.9995 179.9995 -0.0011 0.0008 -179.9997 -60.4335 60.4895 180.0104 177.8341 -61.2429 58.278 61.156 -177.9211 -58.4001 0.0014 180.0005 179.9994 -0.0014 -0.0002 179.9986 180.0003 -0.0008 -180.0007 -0.0008 0.0001 -179.9999 180.0002 0.0002 0.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.4581"
                                 y3="-0.4887"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.4456"
                                 y3="1.2959"
                                 z3="-0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.8828"
                                 y3="-0.0426"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.0116"
                                 y3="-0.9240"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1876"
                                 y3="-0.2137"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9117"
                                 y3="1.1457"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.5250" y3="0.3503" z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5255"
                                 y3="-0.6336"
                                 z3="0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9093"
                                 y3="0.0147"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8731"
                                 y3="2.1488"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2026"
                                 y3="1.7130"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3402"
                                 y3="-0.1153"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.2921"
                                 y3="-1.4112"
                                 z3="0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1496"
                                 y3="1.0242"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9313"
                                 y3="-1.3819"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.8056"
                                 y3="-1.5038"
                                 z3="-0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.5388"
                                 y3="0.8981"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3205"
                                 y3="-1.5079"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.1242"
                                 y3="-0.3680"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.7389"
                                 y3="-1.6960"
                                 z3="0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6132"
                                 y3="3.1999"
                                 z3="-0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9937"
                                 y3="2.4605"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.5797"
                                 y3="0.6941"
                                 z3="0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9259"
                                 y3="-1.9244"
                                 z3="0.9046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.9041"
                                 y3="-1.9349"
                                 z3="-0.8738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.7327"
                                 y3="2.0282"
                                 z3="-0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3256"
                                 y3="-2.2852"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.2175"
                                 y3="-1.0218"
                                 z3="-0.9067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.2427"
                                 y3="-1.0128"
                                 z3="0.8627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.1249"
                                 y3="-2.5506"
                                 z3="-0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1654"
                                 y3="1.7852"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7769"
                                 y3="-2.4933"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.17170319999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.271760 0.000000 11.349671 5.493951 0.000000 6.484328 2.266495 4.950301 0.000000 7.650644 2.224017 3.699162 1.373864 0.000000 7.548856 1.365587 4.145086 2.256954 1.387117 0.000000 10.018294 4.081651 1.413504 3.737357 2.404484 2.731671 0.000000 8.984769 3.542661 2.430257 2.530620 1.402248 2.402141 1.402519 0.000000 5.571590 1.362531 5.792389 1.314999 2.109305 2.143643 4.446986 3.495451 0.000000 8.738725 2.470589 3.722979 3.592671 2.459943 1.389424 2.442008 2.857866 3.506584 0.000000 9.908411 3.671969 2.430066 4.139596 2.787902 2.360098 1.400321 2.442335 4.448816 1.399107 0.000000 4.134796 2.362413 7.223369 2.486958 3.529173 3.487832 5.883654 4.893230 1.436794 4.783100 5.836551 0.000000 11.786358 6.344266 1.428495 5.302933 4.275625 5.072053 2.495103 2.873805 6.363227 4.935913 3.758547 7.741540 0.000000 3.638001 2.717617 8.102935 3.713310 4.510400 4.063117 6.708536 5.912283 2.457241 5.147061 6.389437 1.397708 8.785986 0.000000 3.638149 3.653673 7.928046 2.978310 4.281359 4.599719 6.684635 5.507870 2.457433 5.962223 6.870454 1.397740 8.223456 2.415983 0.000000 13.302496 7.772923 2.415082 6.818708 5.764242 6.462047 3.768332 4.367698 7.862928 6.137686 4.830076 9.250607 1.516477 10.271170 9.737671 0.000000 2.367896 4.112486 9.468447 4.901652 5.833332 5.456121 8.082387 7.228447 3.735461 6.532742 7.784172 2.420914 10.098491 1.394912 2.789705 11.595892 0.000000 2.368144 4.782903 9.319220 4.371273 5.658102 5.866644 8.062555 6.901603 3.735586 7.192506 8.183595 2.420935 9.613089 2.789721 1.394903 11.126109 2.415883 0.000000 1.339350 4.965670 10.012290 5.165809 6.313686 6.222811 8.678976 7.654310 4.232240 7.436161 8.582899 2.795446 10.468411 2.416044 2.415948 11.983754 1.394885 1.394742 0.000000 9.275904 4.369507 2.707404 2.834464 2.145640 3.378457 2.192100 1.083623 4.029383 3.941085 3.440395 5.319392 2.569036 6.486445 5.678897 4.071285 7.726209 7.061908 7.974456 0.000000 8.874214 2.804260 4.604797 4.423989 3.440031 2.170678 3.431508 3.940565 4.063066 1.082757 2.176484 5.159450 5.898869 5.236214 6.453323 7.006135 6.568515 7.574443 7.623810 5.023656 0.000000 10.859922 4.589521 2.656318 5.226085 3.876280 3.350736 2.161626 3.424773 5.479176 2.143387 1.088391 6.837620 4.083619 7.286268 7.919575 4.860317 8.674368 9.212715 9.546545 4.341778 2.492692 0.000000 12.095773 6.055293 1.014109 5.798455 4.484944 4.689808 2.083273 3.330310 6.524482 3.981854 2.586278 7.961161 2.124855 8.735547 8.760537 2.516772 10.120561 10.142133 10.756469 3.712511 4.691729 2.373949 0.000000 11.509645 6.328305 2.086046 5.096023 4.209282 5.134214 2.819227 2.870552 6.215519 5.170205 4.125049 7.542575 1.096315 8.644591 7.927766 2.133753 9.917949 9.299837 10.209991 2.375457 6.168954 4.572937 2.843291 0.000000 11.487279 6.309937 2.086683 5.071686 4.188079 5.117659 2.809700 2.849697 6.193186 5.159942 4.119275 7.520065 1.096288 8.624341 7.903266 2.131159 9.897344 9.275764 10.187577 2.349263 6.160735 4.573259 2.854677 1.778565 0.000000 4.495932 2.401477 7.892028 4.030716 4.516069 3.749728 6.478749 5.893546 2.716426 4.607379 5.943665 2.179139 8.730807 1.087116 3.415879 10.171249 2.130523 3.876225 3.385418 6.618772 4.501081 6.740279 8.418786 8.665996 8.647922 0.000000 4.506104 4.044587 7.549194 2.704694 4.078442 4.717116 6.416806 5.124546 2.701009 6.106508 6.822507 2.169949 7.667679 3.410441 1.087577 9.164582 3.877068 2.140986 3.392318 5.098663 6.752812 7.902862 8.448083 7.316705 7.290638 4.332569 0.000000 13.716101 8.056745 2.691019 7.263378 6.151135 6.729096 4.043069 4.795209 8.242367 6.279749 4.942002 9.643153 2.166778 10.605766 10.195521 1.095432 11.946478 11.583806 12.392271 4.620091 7.074446 4.831595 2.543038 3.057274 2.487298 10.446392 9.668898 0.000000 13.737828 8.074022 2.691724 7.282921 6.168103 6.744431 4.051774 4.809781 8.261937 6.290838 4.949147 9.663574 2.166700 10.625258 10.217239 1.095303 11.966615 11.605873 12.413663 4.635200 7.084305 4.833354 2.531042 2.490047 3.055282 10.464432 9.691078 1.769602 0.000000 13.738614 8.491650 3.364134 7.296919 6.380659 7.229565 4.623286 4.982933 8.433815 7.047403 5.793351 9.773378 2.158193 10.878633 10.123890 1.094415 12.162877 11.492805 12.442040 4.468521 7.965374 5.908954 3.593915 2.463493 2.460260 10.869121 9.454233 1.773527 1.773325 0.000000 2.615664 4.745096 10.213090 5.843038 6.660046 6.110655 8.808065 8.062292 4.609671 7.047885 8.368312 3.404946 10.935097 2.154663 3.875787 12.414610 1.086082 3.399759 2.153594 8.636941 6.924652 9.183961 10.800360 10.789521 10.770214 2.444807 4.963126 12.729398 12.748882 13.032682 0.000000 2.616267 5.754843 9.965729 5.039091 6.385283 6.752962 8.775398 7.535485 4.609599 8.109969 9.020276 3.404761 10.126981 3.875683 2.154403 11.624699 3.399748 1.085963 2.153490 7.557973 8.558383 10.072912 10.835994 9.761367 9.736479 4.962129 2.460118 12.118376 12.141047 11.901946 4.296102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4876162 0.1312029 0.1207521</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.98876 -9.95151 -9.94552 -9.93043 -9.92915 -9.92563 -9.91698 -9.91586 -9.91549 -9.91507 -9.91402 -9.90614 -9.89503 -9.89490 -1.14114 -1.07162 -0.87070 -0.85894 -0.80749 -0.78147 -0.72755 -0.70028 -0.69795 -0.68019 -0.65922 -0.60408 -0.58633 -0.57658 -0.56072 -0.54668 -0.53808 -0.50103 -0.49364 -0.47124 -0.46187 -0.44051 -0.43945 -0.43730 -0.42545 -0.41448 -0.41114 -0.40123 -0.39065 -0.38983 -0.38265 -0.35374 -0.35101 -0.34821 -0.34753 -0.34069 -0.33492 -0.33149 -0.31555 -0.31462 -0.30373 -0.29795 -0.26192 -0.24308 -0.23536 -0.23493 -0.20227 -0.16643</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.07970 -0.04805 -0.02741 -0.00240 0.02574 0.06321 0.07080 0.08178 0.09016 0.10478 0.11208 0.11359 0.11814 0.12645 0.13470 0.14411 0.14585 0.15071 0.15564 0.15700 0.16773 0.17124 0.18613 0.19106 0.19446 0.19870 0.20504 0.20982 0.21579 0.23470 0.24717 0.24933 0.26304 0.26371 0.26857 0.27213 0.27504 0.28405 0.29045 0.30025 0.30509 0.30670 0.31491 0.32110 0.32527 0.32812 0.34235 0.34724 0.35347 0.35656 0.36193 0.36881 0.37487 0.38188 0.38258 0.38553 0.39533 0.40619 0.41195 0.41292 0.42405 0.43326 0.43452 0.43725 0.43801 0.44229 0.47295 0.48646 0.48993 0.50043 0.51050 0.51225 0.52000 0.53415 0.55605 0.57628 0.59537 0.60553 0.61157 0.63357 0.64355 0.65402 0.65811 0.66869 0.67194 0.68727 0.71021 0.72746 0.74203 0.75574 0.77998 0.79766 0.86456 0.86798 0.87868 0.89501 0.89762 0.90343 0.91874 0.93361 0.94310 0.95157 0.96128 0.97998 0.98598 0.99980 1.02470 1.04517 1.05976 1.06568 1.07849 1.09785 1.10626 1.11102 1.12923 1.14820 1.15716 1.19322 1.20567 1.22061 1.24687 1.29962 1.32544 1.38297 1.45664 1.46184 1.49225 1.54568 1.83553 1.94288 22.26021 22.39126 22.47757 22.53060 22.55010 22.55872 22.58136 22.59339 22.63696 22.64827 22.68327 22.69118 22.72600 22.78844 22.80659 31.54585 31.57567 41.54762 52.98845</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-24.28736 -18.83458 -14.00540 -13.99826 -9.99330 -9.98876 -9.95151 -9.94552 -9.93043 -9.92915 -9.92563 -9.91698 -9.91586 -9.91549 -9.91507 -9.91402 -9.90614 -9.89503 -9.89490 -1.14114 -1.07162 -0.87070 -0.85894 -0.80749 -0.78147 -0.72755 -0.70028 -0.69795 -0.68019 -0.65922 -0.60408 -0.58633 -0.57658 -0.56072 -0.54668 -0.53808 -0.50103 -0.49364 -0.47124 -0.46187 -0.44051 -0.43945 -0.43730 -0.42545 -0.41448 -0.41114 -0.40123 -0.39065 -0.38983 -0.38265 -0.35374 -0.35101 -0.34821 -0.34753 -0.34069 -0.33492 -0.33149 -0.31555 -0.31462 -0.30373 -0.29795 -0.26192 -0.24308 -0.23536 -0.23493 -0.20227 -0.16643 -0.07970 -0.04805 -0.02741 -0.00240 0.02574 0.06321 0.07080 0.08178 0.09016 0.10478 0.11208 0.11359 0.11814 0.12645 0.13470 0.14411 0.14585 0.15071 0.15564 0.15700 0.16773 0.17124 0.18613 0.19106 0.19446 0.19870 0.20504 0.20982 0.21579 0.23470 0.24717 0.24933 0.26304 0.26371 0.26857 0.27213 0.27504 0.28405 0.29045 0.30025 0.30509 0.30670 0.31491 0.32110 0.32527 0.32812 0.34235 0.34724 0.35347 0.35656 0.36193 0.36881 0.37487 0.38188 0.38258 0.38553 0.39533 0.40619 0.41195 0.41292 0.42405 0.43326 0.43452 0.43725 0.43801 0.44229 0.47295 0.48646 0.48993 0.50043 0.51050 0.51225 0.52000 0.53415 0.55605 0.57628 0.59537 0.60553 0.61157 0.63357 0.64355 0.65402 0.65811 0.66869 0.67194 0.68727 0.71021 0.72746 0.74203 0.75574 0.77998 0.79766 0.86456 0.86798 0.87868 0.89501 0.89762 0.90343 0.91874 0.93361 0.94310 0.95157 0.96128 0.97998 0.98598 0.99980 1.02470 1.04517 1.05976 1.06568 1.07849 1.09785 1.10626 1.11102 1.12923 1.14820 1.15716 1.19322 1.20567 1.22061 1.24687 1.29962 1.32544 1.38297 1.45664 1.46184 1.49225 1.54568 1.83553 1.94288 22.26021 22.39126 22.47757 22.53060 22.55010 22.55872 22.58136 22.59339 22.63696 22.64827 22.68327 22.69118 22.72600 22.78844 22.80659 31.54585 31.57567 41.54762 52.98845</array>
                     <matrix cols="216"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13092 0.86136 1.02461 0.90570 1.12240 1.43146 1.39094 0.31636 0.48619 0.49533 1.13228 0.85928 0.95264 0.88078 1.07477 1.15886 1.23712 0.20580 0.27229 0.44708 1.15902 0.83128 0.80871 0.72887 0.94785 0.95527 1.23803 0.15106 0.10644 0.50483 1.15972 0.83026 0.88539 0.75344 0.92009 1.13620 0.89218 -0.11402 0.27629 0.28567 1.17423 0.81382 0.76399 0.35840 0.92644 0.89471 0.82927 -0.09452 0.07908 0.22465 1.17423 0.81382 0.77040 0.27003 0.76348 0.97049 0.88877 -0.06643 0.00679 0.20382 1.17438 0.81402 0.76828 0.27298 0.84590 0.94393 0.79764 -0.10648 -0.24802 0.19236 1.17421 0.81403 0.73832 0.57296 0.90352 0.94274 0.82586 0.11420 0.18592 0.26972 1.17435 0.81373 0.78872 0.30950 0.96067 0.76543 0.84194 -0.10771 0.20022 0.20296 1.17430 0.81411 0.74691 0.54319 0.91518 0.94699 0.78593 0.01739 0.17232 0.24177 1.17428 0.81412 0.74487 0.53896 0.92597 0.91533 0.81126 0.18430 0.06736 0.26554 1.17424 0.81382 0.75447 0.44336 0.90736 0.94276 0.81163 -0.08133 -0.32225 0.21504 1.17422 0.81434 0.73403 0.59238 0.90134 0.81193 0.96004 0.06116 0.07402 0.20111 1.17434 0.81398 0.75258 0.54215 0.92605 0.95434 0.75270 0.02646 0.15526 0.22628 1.17435 0.81398 0.75385 0.54986 0.93317 0.94906 0.74718 0.08121 0.14095 0.21537 1.17419 0.81431 0.72345 0.69245 0.87007 0.93328 0.93069 0.12639 0.25619 0.21828 1.17431 0.81410 0.74828 0.54119 0.93862 0.92588 0.78652 0.08297 0.11865 0.25501 1.17431 0.81410 0.74863 0.53871 0.93006 0.93503 0.78579 0.05277 0.14800 0.25599 1.17443 0.81398 0.78351 0.26200 0.70726 0.98496 0.83552 0.01735 -0.07520 0.18401 0.51744 0.21091 0.51674 0.22872 0.51832 0.25278 0.50158 0.20410 0.52034 0.26321 0.52031 0.26358 0.51562 0.21507 0.51400 0.20996 0.51385 0.26291 0.51405 0.26374 0.51320 0.25539 0.51474 0.22936 0.51454 0.22819</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2506 1.0722 0.0067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9302 -98.9053 -114.4097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2502 0.0570 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1515 3.1764 -12.3280 -1.2502 0.0570 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">188.0830 16.2358 0.0083 -19.7236 10.5432 0.3238 -21.8623 0.8456 -0.0115 0.0809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9507.2133 -925.9949 -132.2194 -35.6686 2.7144 100.4926 -0.0616 0.0800 -0.0734 -1550.9503 -1695.5729 -210.0339 0.5001 0.0166 14.1668</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="-6.585542"
                                 y3="-0.633651"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.46221"
                                 y3="1.446867"
                                 z3="-0.000848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.921041"
                                 y3="-0.065502"
                                 z3="0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.029523"
                                 y3="-0.835293"
                                 z3="0.001989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2046"
                                 y3="-0.134804"
                                 z3="0.00127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.94471"
                                 y3="1.265631"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.584229"
                                 y3="0.332295"
                                 z3="0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.526067"
                                 y3="-0.623056"
                                 z3="0.002477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.97311"
                                 y3="0.109533"
                                 z3="0.00064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.960174"
                                 y3="2.228874"
                                 z3="-0.001071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.282414"
                                 y3="1.742044"
                                 z3="-0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.421466"
                                 y3="-0.061911"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.356315"
                                 y3="-1.46425"
                                 z3="0.002855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.296739"
                                 y3="1.059385"
                                 z3="-0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.963209"
                                 y3="-1.378281"
                                 z3="0.001181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.891888"
                                 y3="-1.555989"
                                 z3="-0.009753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.6931"
                                 y3="0.873288"
                                 z3="-0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.356394"
                                 y3="-1.575813"
                                 z3="0.000998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.191721"
                                 y3="-0.442271"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.716128"
                                 y3="-1.698316"
                                 z3="0.004893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7485"
                                 y3="3.30148"
                                 z3="-0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.113926"
                                 y3="2.457788"
                                 z3="-0.001385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.640812"
                                 y3="0.655913"
                                 z3="0.007531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.958115"
                                 y3="-1.988517"
                                 z3="0.899467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.943392"
                                 y3="-1.99329"
                                 z3="-0.88393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.876543"
                                 y3="2.069394"
                                 z3="-0.001121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.275294"
                                 y3="-2.229065"
                                 z3="0.001904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.311607"
                                 y3="-1.074897"
                                 z3="-0.912969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.327124"
                                 y3="-1.068681"
                                 z3="0.882864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.21148"
                                 y3="-2.612318"
                                 z3="-0.008447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3845"
                                 y3="1.721008"
                                 z3="-0.001454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.793172"
                                 y3="-2.578696"
                                 z3="0.001554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.17170319999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.467129 0.000000 11.520601 5.591659 0.000000 6.559119 2.322818 5.010056 0.000000 7.806098 2.297813 3.717087 1.419065 0.000000 7.766078 1.418545 4.193224 2.315819 1.424347 0.000000 10.215541 4.197134 1.394744 3.797692 2.425039 2.799674 0.000000 9.111615 3.635160 2.459018 2.564388 1.408781 2.463298 1.425624 0.000000 5.661423 1.431602 5.896749 1.335311 2.191375 2.239330 4.562780 3.575043 0.000000 9.012398 2.545482 3.745784 3.653495 2.481506 1.399645 2.496912 2.907533 3.618807 0.000000 10.149900 3.756240 2.439738 4.196618 2.799977 2.385756 1.441695 2.483096 4.557914 1.409015 0.000000 4.203143 2.472873 7.342508 2.513864 3.626800 3.618496 6.018619 4.979254 1.458468 4.944338 5.982349 0.000000 11.970707 6.506139 1.464910 5.422438 4.359376 5.187920 2.523463 2.952611 6.522148 5.017265 3.818559 7.903192 0.000000 3.698999 2.860892 8.294413 3.776839 4.657054 4.246461 6.919276 6.060997 2.510273 5.385429 6.614475 1.422465 9.013550 0.000000 3.698077 3.773124 7.992795 2.983512 4.349353 4.718273 6.767201 5.540985 2.484770 6.103382 6.981707 1.423487 8.319968 2.460378 0.000000 13.508957 7.943550 2.471013 6.958841 5.862178 6.582595 3.808720 4.464405 8.039420 6.216676 4.889316 9.432441 1.538363 10.518954 9.856705 0.000000 2.419133 4.269593 9.659867 4.966710 5.983237 5.651445 8.294989 7.372613 3.797584 6.789968 8.022690 2.456607 10.317695 1.408706 2.839382 11.836951 0.000000 2.420076 4.929632 9.399566 4.389782 5.744664 6.014608 8.166662 6.948095 3.779815 7.373919 8.328239 2.456796 9.713350 2.840270 1.407120 11.248305 2.472139 0.000000 1.406898 5.092850 10.119778 5.177138 6.403707 6.369672 8.810065 7.719906 4.254547 7.634437 8.751126 2.796245 10.597430 2.417835 2.417103 12.134829 1.406883 1.408080 0.000000 9.362404 4.471470 2.743672 2.878093 2.174696 3.452960 2.208392 1.091932 4.108384 3.999291 3.486658 5.391913 2.650542 6.615098 5.688348 4.178210 7.842821 7.073585 8.006982 0.000000 9.216372 2.885625 4.626186 4.502697 3.479064 2.188782 3.490841 4.000827 4.194723 1.093294 2.187404 5.357334 5.977335 5.521000 6.640812 7.074568 6.884063 7.813945 7.885579 5.092575 0.000000 11.137127 4.686468 2.649232 5.292690 3.896885 3.386026 2.190503 3.465964 5.602878 2.165883 1.097134 7.004301 4.114113 7.541452 8.049923 4.881347 8.948427 9.381698 9.747072 4.384869 2.511385 0.000000 12.294176 6.154068 1.019094 5.863142 4.506134 4.735525 2.081899 3.367109 6.636456 4.002671 2.596495 8.094174 2.139170 8.946658 8.841219 2.541259 10.336201 10.243280 10.888060 3.754488 4.706296 2.361825 0.000000 11.657656 6.480150 2.122885 5.197300 4.281574 5.244685 2.842647 2.929835 6.355245 5.252143 4.187461 7.679735 1.112354 8.845468 7.995416 2.180193 10.106741 9.366838 10.306260 2.431251 6.252900 4.614522 2.873088 0.000000 11.642424 6.468002 2.121303 5.182248 4.268034 5.233602 2.835331 2.916628 6.341083 5.244587 4.182364 7.665079 1.112104 8.831704 7.979724 2.179920 10.092537 9.351118 10.291142 2.416138 6.246544 4.612916 2.880863 1.783464 0.000000 4.589458 2.493300 8.084560 4.067277 4.638343 3.904870 6.690224 6.036348 2.732053 4.839346 6.167651 2.179348 8.959163 1.093930 3.448765 10.419488 2.174982 3.934145 3.415920 6.743416 4.786342 7.001251 8.633849 8.869023 8.856418 0.000000 4.596040 4.098751 7.514535 2.643120 4.061477 4.751981 6.394886 5.062838 2.676700 6.149180 6.830653 2.172078 7.669836 3.443437 1.094103 9.191865 3.933241 2.181220 3.420261 5.019562 6.839435 7.923934 8.425430 7.292851 7.276656 4.340306 0.000000 13.934085 8.223351 2.751179 7.401808 6.246210 6.844573 4.087691 4.893220 8.418676 6.354864 5.000232 9.828181 2.193969 10.859316 10.319862 1.106080 12.195926 11.714458 12.552571 4.727531 7.136545 4.851393 2.575767 3.107821 2.540223 10.701236 9.699370 0.000000 13.947444 8.233021 2.751967 7.412871 6.255767 6.853060 4.092598 4.901409 8.429732 6.360767 5.004000 9.840087 2.194306 10.870856 10.332674 1.106194 12.208102 11.727722 12.565557 4.735879 7.141621 4.852063 2.565946 2.541373 3.107835 10.711852 9.712312 1.795911 0.000000 13.938185 8.681161 3.425269 7.455874 6.497751 7.369597 4.672022 5.090224 8.625316 7.142367 5.864988 9.964854 2.181702 11.131224 10.249255 1.103617 12.404375 11.614222 12.591608 4.587348 8.050913 5.941453 3.626097 2.508204 2.508762 11.121452 9.494518 1.786575 1.786231 0.000000 2.643279 4.929918 10.459244 5.933840 6.845457 6.345570 9.075606 8.250559 4.696511 7.362212 8.666940 3.458088 11.203168 2.190089 3.932970 12.706238 1.093921 3.453409 2.171852 8.792724 7.305997 9.526958 11.076643 11.024605 11.010909 2.532038 5.026952 13.032232 13.044146 13.320528 0.000000 2.644956 5.912901 10.034046 5.072652 6.476564 6.906674 8.868749 7.576001 4.671129 8.289778 9.158814 3.458207 10.210488 3.933821 2.188552 11.729735 3.453436 1.093870 2.173283 7.560732 8.796020 10.232427 10.923862 9.810308 9.794256 5.027744 2.542037 12.232066 12.245751 12.004703 4.340177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3855579 0.1267840 0.1163281</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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8096 LenP2D= 26298.</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= 216 RedAO= T EigKep= 3.88D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">-862.575132311989</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.676304992483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101172680494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.795230179710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118925187227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.286649747681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.508580432029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.803436840379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516787092698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.858286295315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054849454936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859231776774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000945481459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859345543788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113767014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859352858148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007314360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372423057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019564908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372234317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000188739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372711725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372757480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372774036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372775549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372775607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.859372775610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-862.859372776</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.600843889034e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.577756813362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.573069593461e+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=279905420.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161606 IEndB=      161606 NGot=  2818572288 MDV=  2543775917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543775917 LenY=  2543728820</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=  23436 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">1.67230350e+00 4.21837744e-01 2.63719010e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">9 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049237199 -0.004556293 0.000043492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013526263 0.037147240 -0.000134812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021752597 0.024051067 -0.000283237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010356533 -0.026871232 -0.000010050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041230179 -0.010116277 -0.000010698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022569418 0.031538392 0.000018409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031628693 -0.025048179 0.000041736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010348690 -0.012629587 0.000069631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038685640 -0.021607395 0.000139381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766575 0.000210857 0.000024509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004098398 0.025148976 -0.000014925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007211193 -0.002874499 -0.000072167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009055357 -0.006898055 -0.000086563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009802163 0.012969955 -0.000000017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004855194 -0.013628906 -0.000004530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006991196 -0.001456661 -0.000016664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007336080 0.010863067 -0.000005978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004030317 -0.013001692 0.000018236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042232221 0.004378195 -0.000043417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003324944 -0.004826089 0.000033110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001564152 0.006642912 -0.000016643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005030108 0.002669283 -0.000000381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004266365 0.001276517 0.000004027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005913898 -0.006340446 0.006323680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246754 -0.006009849 -0.006058788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414556 0.001656877 -0.000006283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005723560 -0.001135884 -0.000001605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002779988 0.002144456 -0.006106417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003122274 0.002248698 0.006121219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002687792 -0.005146227 0.000027410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004561157 0.004215558 0.000003790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003719385 -0.005014778 0.000004548</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049237199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013394623</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">-862.879388990219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879474984234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085994015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879463402494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011581740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879505036216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041633723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511629491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006593275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511730707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511752618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511755597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511755669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511755684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879511755681</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">-862.879511756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.586971833875e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.528805604906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549541167937e+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=279905420.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161606 IEndB=      161606 NGot=  2818572288 MDV=  2543775917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543775917 LenY=  2543728820</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=  23436 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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-24.276881 -18.829876 -14.014188 -14.004009 -9.996717 -9.994745 -9.957570 -9.953994 -9.940872 -9.938917 -9.936263 -9.925229 -9.924188 -9.923810 -9.923259 -9.919555 -9.912123 -9.904372 -9.902741 -1.105711 -1.025473 -0.860318 -0.849785 -0.800752 -0.772383 -0.718872 -0.699323 -0.697514 -0.678229 -0.652239 -0.598893 -0.580068 -0.575296 -0.556400 -0.542446 -0.529582 -0.494110 -0.487679 -0.462765 -0.454557 -0.435100 -0.433010 -0.422974 -0.414664 -0.410673 -0.400785 -0.394318 -0.394059 -0.390027 -0.382800 -0.351291 -0.348973 -0.346845 -0.346469 -0.341818 -0.336862 -0.331977 -0.312925 -0.311947 -0.304770 -0.290722 -0.262337 -0.244950 -0.237485 -0.234525 -0.203631 -0.167689 -0.085883 -0.053753 -0.031358 -0.011529 0.015597 0.046144 0.054674 0.072527 0.078491 0.087115 0.101193 0.101376 0.111449 0.113943 0.120054 0.136513 0.139557 0.143027 0.147028 0.148514 0.157077 0.157217 0.173407 0.180900 0.182121 0.184384 0.194434 0.200057 0.204122 0.232350 0.247683 0.250794 0.250928 0.257304 0.260785 0.264807 0.271396 0.282854 0.285245 0.290439 0.298618 0.305024 0.307328 0.313661 0.321413 0.324089 0.339565 0.342755 0.348965 0.350645 0.355509 0.355929 0.365654 0.375111 0.379601 0.383123 0.384323 0.396364 0.404469 0.409439 0.414739 0.415902 0.418965 0.423641 0.430996 0.435850 0.449521 0.467442 0.482511 0.493127 0.495549 0.502431 0.510521 0.514853 0.539177 0.558166 0.580420 0.593814 0.604569 0.608486 0.629149 0.632985 0.647716 0.660767 0.662483 0.669730 0.685339 0.721361 0.745249 0.750989 0.775603 0.795842 0.848968 0.860021 0.880521 0.886843 0.891603 0.901387 0.916180 0.927180 0.932784 0.953725 0.956616 0.968640 0.972720 0.992553 1.011427 1.038508 1.047956 1.056822 1.070669 1.079426 1.087524 1.098484 1.136825 1.137660 1.155348 1.190474 1.204816 1.221129 1.244027 1.284628 1.318067 1.379758 1.443936 1.446972 1.479258 1.536994 1.802086 1.925404 22.253181 22.375605 22.463542 22.518708 22.543719 22.553788 22.566924 22.580154 22.618473 22.625963 22.669526 22.680401 22.711176 22.760911 22.777058 31.535177 31.567164 41.537831 52.986199</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">37.167874 29.115457 22.046264 22.046035 15.957687 15.953837 15.953144 15.957415 15.959744 15.952820 15.953479 15.954474 15.954497 15.954203 15.954707 15.955104 15.955633 15.956884 15.953892 3.671239 2.380402 1.834934 2.189203 1.553936 1.598462 1.686865 1.594320 1.621103 1.672823 1.822953 1.661553 1.517065 1.607085 1.666713 1.589739 1.641939 1.633327 1.723255 1.919342 1.515716 1.563102 1.593547 0.943979 1.342902 1.396977 1.273579 1.223185 2.138520 1.617658 1.491361 1.753053 1.642345 1.128836 1.657246 1.995119 1.288712 1.392792 1.312554 1.962983 2.025942 1.634091 1.440430 1.143845 1.517604 1.984708 1.475527 1.602871 1.739455 1.394488 1.538191 1.779159 1.942067 2.370055 1.563526 1.889303 1.183261 1.513808 1.862344 1.361289 1.503167 1.892675 1.541557 1.572653 1.191080 1.308680 1.379822 1.257955 1.504503 1.408921 1.509007 1.410803 1.620110 1.207513 1.382140 1.478063 1.042890 1.477007 1.509259 1.249349 1.540832 1.633500 1.403888 1.158450 1.299473 2.162769 1.200127 1.838000 1.463788 1.288161 1.800302 1.532566 1.318295 1.943230 1.748947 1.373053 1.717309 1.699009 1.862119 1.436309 2.219627 1.979377 1.515269 2.057456 1.463268 2.259561 1.839199 1.463235 2.006074 2.516700 2.452490 2.078538 2.265297 1.452781 2.525033 2.392222 1.499690 2.547099 1.503360 2.215249 1.507581 2.388033 2.339707 2.221028 2.582387 2.268540 2.107859 3.192676 3.075515 2.171785 2.188345 2.087431 2.066973 2.901726 2.658970 2.122646 2.114086 2.177713 2.691183 2.247803 2.731125 2.901623 2.760632 3.009044 3.369220 2.794871 2.770257 2.962673 2.981160 2.965032 2.802612 2.789261 2.818319 2.931154 2.726270 3.017053 2.858882 2.510466 2.641044 2.573223 2.857163 3.189815 2.823533 2.841157 2.680393 2.781431 2.735500 2.790637 2.962014 2.610666 2.752667 2.836181 3.015727 2.905729 3.926402 4.100112 5.456338 6.418300 57.409638 57.407671 57.410186 57.407930 57.409633 57.406906 57.401083 57.405744 57.381306 57.392728 57.395776 57.397631 57.397990 57.382170 57.384298 80.069859 80.067751 105.841236 135.435080</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.586971833875D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT967.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T08:38:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.165272 -0.220916 -0.431359 -0.025219 0.029922 0.204602 0.545007 -0.541470 0.050177 -0.358086 -0.441989 0.340905 -0.324550 -0.324136 -0.358971 -0.739292 -0.385526 -0.383382 0.312187 0.271641 0.254547 0.228899 0.294324 0.216451 0.216114 0.269306 0.276040 0.223246 0.222217 0.231412 0.255898 0.257271</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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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13099 0.86133 1.02600 0.91648 1.10147 1.42252 1.39262 0.34693 0.49480 0.50742 1.13241 0.85921 0.95620 0.90898 1.03731 1.13248 1.24028 0.23207 0.30575 0.46220 1.15905 0.83127 0.80892 0.73925 0.95168 0.94814 1.23028 0.13796 0.12879 0.50069 1.15981 0.83022 0.88727 0.77932 0.90283 1.12184 0.88370 -0.07284 0.29047 0.29841 1.17434 0.81390 0.76228 0.39714 0.90351 0.87910 0.81858 -0.09240 0.02382 0.23044 1.17433 0.81391 0.76558 0.31963 0.74882 0.94716 0.87619 -0.06670 -0.00602 0.21325 1.17441 0.81408 0.76649 0.30472 0.84661 0.92951 0.78910 -0.10229 -0.23199 0.19555 1.17424 0.81407 0.73742 0.58075 0.89263 0.93471 0.82670 0.12285 0.18059 0.27530 1.17450 0.81379 0.78716 0.36105 0.94121 0.73907 0.82757 -0.10445 0.17259 0.21227 1.17433 0.81413 0.74719 0.55328 0.90485 0.94398 0.78340 0.01926 0.15846 0.24499 1.17433 0.81416 0.74470 0.55085 0.91812 0.89604 0.80916 0.18040 0.06614 0.27368 1.17430 0.81388 0.75100 0.48370 0.89097 0.93023 0.80575 -0.09174 -0.31102 0.22193 1.17431 0.81436 0.73201 0.61410 0.89019 0.79199 0.95179 0.06753 0.07747 0.19807 1.17438 0.81401 0.75268 0.55879 0.91526 0.94709 0.74708 0.03504 0.15339 0.22995 1.17439 0.81400 0.75439 0.56359 0.92995 0.93546 0.74122 0.08061 0.13198 0.21989 1.17423 0.81435 0.72215 0.70488 0.85900 0.92845 0.92561 0.12575 0.25318 0.21884 1.17434 0.81413 0.74881 0.55254 0.93313 0.91769 0.78265 0.09080 0.10046 0.25269 1.17434 0.81412 0.74904 0.55140 0.91922 0.93244 0.78153 0.05038 0.13955 0.25341 1.17455 0.81398 0.78331 0.32295 0.67967 0.96887 0.82870 0.01122 -0.09716 0.19446 0.51331 0.22192 0.51197 0.23959 0.51467 0.26667 0.49896 0.20402 0.51345 0.27026 0.51351 0.27006 0.51192 0.22093 0.51018 0.21238 0.50921 0.26837 0.50926 0.26914 0.50908 0.25961 0.50935 0.23363 0.50924 0.23266</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.200551 -0.266894 -0.436017 -0.081011 0.089286 0.213848 0.513801 -0.539270 0.075229 -0.343880 -0.427591 0.331016 -0.311813 -0.327678 -0.345481 -0.726431 -0.367232 -0.365428 0.319457 0.264774 0.248436 0.218662 0.297023 0.216284 0.216434 0.267143 0.277434 0.222421 0.221598 0.231310 0.257024 0.258095</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">2.04838722e+00 2.77181011e-01 3.50987392e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2065 0.7045 0.0089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2539</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7837 -98.6548 -115.3811</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1129 0.0636 0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1562 3.2850 -13.4413 -3.1129 0.0636 0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">247.9361 8.9375 0.0052 -16.0894 12.5575 0.3859 -19.6445 -1.0288 -0.0130 0.0780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9860.6416 -979.3757 -134.3869 -152.4840 3.2808 89.8400 -0.0855 0.8378 0.0223 -1598.5752 -1761.2090 -221.7696 0.2713 0.2387 8.5816</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-862.8795118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.84E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.222E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5508892,2.4423529,-9.993242,-2.3143375,0.047317,0.0024997</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13F1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0483872 0.277181 0.0035099</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-6.58554164"
                        y3="-0.63365108"
                        z3="-0.00013625">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000933676 -0.000155585 -0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000954844 0.001441569 -0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000371395 -0.000255142 -0.000006007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000761624 0.002215150 -0.000008661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000221617 0.001437921 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000822264 -0.001952920 0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000482485 0.000953086 0.000033923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000280494 -0.000107459 -0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001052694 -0.003672476 0.000005002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036342 0.000171958 -0.000001043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033988 -0.000603258 0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000482941 0.000575122 0.000004802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020122 -0.000331472 0.000021757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000439484 -0.000032233 -0.000004721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000248523 0.000221198 0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000331463 -0.000088290 0.000016894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000480331 -0.000017162 0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000400843 -0.000102528 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.001596848 0.000234588 0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000136782 0.000105835 -0.000007498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000060415 -0.000148310 0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000163294 -0.000055524 -0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000074566 -0.000109101 -0.000026511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000152818 0.000215791 -0.000207615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000190479 0.000207107 0.000180433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000111343 -0.000172616 0.000000466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000078777 0.000036669 0.000000134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000025669 -0.000111744 0.000213753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000035689 -0.000108214 -0.000215427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000110387 0.000194181 -0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000081646 -0.000222978 0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014432 0.000236838 0.000000516</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46220971"
                        y3="1.4468674"
                        z3="-0.00084761"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.92104094"
                        y3="-0.0655021"
                        z3="0.00097778"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.02952321"
                        y3="-0.83529304"
                        z3="0.00198876"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20460046"
                        y3="-0.13480383"
                        z3="0.00127038"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94470987"
                        y3="1.26563099"
                        z3="-0.00043469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58422859"
                        y3="0.33229541"
                        z3="0.00118415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.526067"
                        y3="-0.62305558"
                        z3="0.00247702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97311013"
                        y3="0.10953326"
                        z3="0.00063984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96017436"
                        y3="2.22887408"
                        z3="-0.00107051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28241413"
                        y3="1.74204361"
                        z3="-0.00040973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42146638"
                        y3="-0.06191086"
                        z3="0.00041447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.35631471"
                        y3="-1.46425008"
                        z3="0.00285484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.29673949"
                        y3="1.05938474"
                        z3="-0.00052499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9632086"
                        y3="-1.37828097"
                        z3="0.00118114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.891888"
                        y3="-1.55598932"
                        z3="-0.00975335"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.69309968"
                        y3="0.87328847"
                        z3="-0.00072861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.35639435"
                        y3="-1.57581263"
                        z3="0.00099795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1917213"
                        y3="-0.44227097"
                        z3="0.0000471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.71612831"
                        y3="-1.69831639"
                        z3="0.00489269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.74850036"
                        y3="3.30148045"
                        z3="-0.00223301"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11392599"
                        y3="2.45778767"
                        z3="-0.00138531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.64081235"
                        y3="0.65591257"
                        z3="0.00753068"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.95811482"
                        y3="-1.98851691"
                        z3="0.89946656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.94339226"
                        y3="-1.99328973"
                        z3="-0.88393043"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87654344"
                        y3="2.06939392"
                        z3="-0.00112094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.27529383"
                        y3="-2.22906481"
                        z3="0.00190407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.31160739"
                        y3="-1.07489686"
                        z3="-0.91296944"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.32712353"
                        y3="-1.06868122"
                        z3="0.88286363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.21148013"
                        y3="-2.61231755"
                        z3="-0.00844711"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.38449986"
                        y3="1.72100779"
                        z3="-0.00145351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.79317159"
                        y3="-2.57869642"
                        z3="0.00155444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.17170319999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131567</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-Jul-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13FN2O)]</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="-6.58554"
                        y3="-0.63365"
                        z3="-0.00014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46221"
                        y3="1.44687"
                        z3="-0.00085"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.92104"
                        y3="-0.0655"
                        z3="0.00098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.02952"
                        y3="-0.83529"
                        z3="0.00199"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2046"
                        y3="-0.1348"
                        z3="0.00127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94471"
                        y3="1.26563"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58423"
                        y3="0.3323"
                        z3="0.00118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52607"
                        y3="-0.62306"
                        z3="0.00248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97311"
                        y3="0.10953"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96017"
                        y3="2.22887"
                        z3="-0.00107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28241"
                        y3="1.74204"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42147"
                        y3="-0.06191"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.35632"
                        y3="-1.46425"
                        z3="0.00286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.29674"
                        y3="1.05939"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96321"
                        y3="-1.37828"
                        z3="0.00118"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.89189"
                        y3="-1.55599"
                        z3="-0.00975"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6931"
                        y3="0.87329"
                        z3="-0.00073"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.35639"
                        y3="-1.57581"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.19172"
                        y3="-0.44227"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.71613"
                        y3="-1.69832"
                        z3="0.00489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7485"
                        y3="3.30148"
                        z3="-0.00223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11393"
                        y3="2.45779"
                        z3="-0.00139"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.64081"
                        y3="0.65591"
                        z3="0.00753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.95812"
                        y3="-1.98852"
                        z3="0.89947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.94339"
                        y3="-1.99329"
                        z3="-0.88393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87654"
                        y3="2.06939"
                        z3="-0.00112"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.27529"
                        y3="-2.22907"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.31161"
                        y3="-1.0749"
                        z3="-0.91297"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.32712"
                        y3="-1.06868"
                        z3="0.88286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.21148"
                        y3="-2.61232"
                        z3="-0.00845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3845"
                        y3="1.72101"
                        z3="-0.00145"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.79317"
                        y3="-2.5787"
                        z3="0.00155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 F 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.17170319999985</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/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/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-19297.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=000131567-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">1 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.003667 0.000623 0.019311 0.006806</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.180282e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1257.6877282488</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-6.585542"
                                 y3="-0.633651"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.46221"
                                 y3="1.446867"
                                 z3="-0.000848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.921041"
                                 y3="-0.065502"
                                 z3="0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.029523"
                                 y3="-0.835293"
                                 z3="0.001989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2046"
                                 y3="-0.134804"
                                 z3="0.00127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.94471"
                                 y3="1.265631"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.584229"
                                 y3="0.332295"
                                 z3="0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.526067"
                                 y3="-0.623056"
                                 z3="0.002477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.97311"
                                 y3="0.109533"
                                 z3="0.00064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.960174"
                                 y3="2.228874"
                                 z3="-0.001071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.282414"
                                 y3="1.742044"
                                 z3="-0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.421466"
                                 y3="-0.061911"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.356315"
                                 y3="-1.46425"
                                 z3="0.002855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.296739"
                                 y3="1.059385"
                                 z3="-0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.963209"
                                 y3="-1.378281"
                                 z3="0.001181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.891888"
                                 y3="-1.555989"
                                 z3="-0.009753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.6931"
                                 y3="0.873288"
                                 z3="-0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.356394"
                                 y3="-1.575813"
                                 z3="0.000998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.191721"
                                 y3="-0.442271"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.716128"
                                 y3="-1.698316"
                                 z3="0.004893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7485"
                                 y3="3.30148"
                                 z3="-0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.113926"
                                 y3="2.457788"
                                 z3="-0.001385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.640812"
                                 y3="0.655913"
                                 z3="0.007531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.958115"
                                 y3="-1.988517"
                                 z3="0.899467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.943392"
                                 y3="-1.99329"
                                 z3="-0.88393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.876543"
                                 y3="2.069394"
                                 z3="-0.001121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.275294"
                                 y3="-2.229065"
                                 z3="0.001904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.311607"
                                 y3="-1.074897"
                                 z3="-0.912969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.327124"
                                 y3="-1.068681"
                                 z3="0.882864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.21148"
                                 y3="-2.612318"
                                 z3="-0.008447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3845"
                                 y3="1.721008"
                                 z3="-0.001454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.793172"
                                 y3="-2.578696"
                                 z3="0.001554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.17170319999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.467128 0.000000 11.520601 5.591659 0.000000 6.559120 2.322817 5.010056 0.000000 7.806098 2.297813 3.717087 1.419065 0.000000 7.766078 1.418545 4.193224 2.315819 1.424347 0.000000 10.215542 4.197135 1.394743 3.797692 2.425039 2.799675 0.000000 9.111616 3.635160 2.459018 2.564388 1.408782 2.463298 1.425624 0.000000 5.661423 1.431602 5.896749 1.335311 2.191374 2.239330 4.562780 3.575043 0.000000 9.012398 2.545482 3.745784 3.653495 2.481506 1.399644 2.496912 2.907534 3.618807 0.000000 10.149901 3.756240 2.439738 4.196618 2.799977 2.385756 1.441696 2.483096 4.557914 1.409015 0.000000 4.203144 2.472872 7.342508 2.513864 3.626799 3.618495 6.018619 4.979254 1.458468 4.944337 5.982349 0.000000 11.970708 6.506139 1.464911 5.422438 4.359377 5.187921 2.523463 2.952611 6.522148 5.017266 3.818560 7.903192 0.000000 3.698999 2.860891 8.294413 3.776839 4.657053 4.246461 6.919276 6.060997 2.510273 5.385428 6.614475 1.422466 9.013550 0.000000 3.698077 3.773124 7.992796 2.983513 4.349352 4.718273 6.767201 5.540985 2.484771 6.103382 6.981707 1.423487 8.319968 2.460378 0.000000 13.508957 7.943550 2.471013 6.958841 5.862178 6.582595 3.808719 4.464404 8.039419 6.216676 4.889316 9.432441 1.538363 10.518954 9.856705 0.000000 2.419133 4.269593 9.659867 4.966710 5.983236 5.651445 8.294990 7.372613 3.797585 6.789968 8.022690 2.456607 10.317695 1.408707 2.839382 11.836951 0.000000 2.420077 4.929632 9.399566 4.389782 5.744664 6.014608 8.166662 6.948095 3.779815 7.373919 8.328239 2.456796 9.713350 2.840271 1.407119 11.248305 2.472139 0.000000 1.406898 5.092850 10.119778 5.177138 6.403707 6.369671 8.810065 7.719905 4.254547 7.634436 8.751125 2.796245 10.597430 2.417835 2.417102 12.134829 1.406883 1.408080 0.000000 9.362404 4.471470 2.743672 2.878093 2.174695 3.452960 2.208392 1.091931 4.108383 3.999290 3.486658 5.391912 2.650543 6.615097 5.688348 4.178211 7.842821 7.073584 8.006981 0.000000 9.216372 2.885625 4.626186 4.502696 3.479064 2.188781 3.490841 4.000827 4.194722 1.093294 2.187404 5.357334 5.977335 5.520999 6.640811 7.074567 6.884063 7.813944 7.885578 5.092574 0.000000 11.137128 4.686468 2.649232 5.292690 3.896886 3.386026 2.190504 3.465965 5.602878 2.165883 1.097134 7.004301 4.114114 7.541451 8.049924 4.881347 8.948427 9.381698 9.747072 4.384869 2.511385 0.000000 12.294176 6.154068 1.019094 5.863141 4.506135 4.735525 2.081899 3.367109 6.636456 4.002671 2.596495 8.094174 2.139171 8.946657 8.841220 2.541260 10.336201 10.243279 10.888059 3.754488 4.706295 2.361824 0.000000 11.657657 6.480151 2.122886 5.197300 4.281575 5.244685 2.842647 2.929835 6.355245 5.252143 4.187462 7.679735 1.112354 8.845468 7.995416 2.180193 10.106742 9.366838 10.306260 2.431252 6.252900 4.614522 2.873088 0.000000 11.642424 6.468002 2.121303 5.182248 4.268034 5.233602 2.835330 2.916628 6.341082 5.244588 4.182365 7.665078 1.112104 8.831704 7.979724 2.179921 10.092536 9.351118 10.291141 2.416138 6.246544 4.612916 2.880863 1.783464 0.000000 4.589458 2.493300 8.084559 4.067277 4.638343 3.904870 6.690224 6.036348 2.732053 4.839346 6.167650 2.179348 8.959163 1.093930 3.448765 10.419488 2.174983 3.934145 3.415920 6.743415 4.786341 7.001250 8.633848 8.869023 8.856418 0.000000 4.596040 4.098751 7.514535 2.643121 4.061477 4.751982 6.394887 5.062838 2.676700 6.149180 6.830654 2.172078 7.669837 3.443437 1.094103 9.191866 3.933241 2.181219 3.420261 5.019561 6.839434 7.923934 8.425430 7.292852 7.276656 4.340306 0.000000 13.934085 8.223350 2.751179 7.401807 6.246210 6.844572 4.087690 4.893219 8.418675 6.354864 5.000232 9.828180 2.193968 10.859315 10.319862 1.106080 12.195925 11.714457 12.552570 4.727531 7.136545 4.851393 2.575768 3.107821 2.540223 10.701235 9.699369 0.000000 13.947445 8.233022 2.751968 7.412872 6.255768 6.853060 4.092598 4.901409 8.429733 6.360767 5.004001 9.840087 2.194306 10.870856 10.332675 1.106194 12.208102 11.727722 12.565558 4.735880 7.141621 4.852064 2.565946 2.541373 3.107835 10.711852 9.712312 1.795911 0.000000 13.938185 8.681161 3.425270 7.455874 6.497752 7.369597 4.672022 5.090224 8.625316 7.142367 5.864989 9.964853 2.181702 11.131223 10.249255 1.103618 12.404376 11.614221 12.591607 4.587349 8.050913 5.941453 3.626098 2.508204 2.508763 11.121452 9.494518 1.786575 1.786232 0.000000 2.643279 4.929918 10.459245 5.933841 6.845457 6.345571 9.075606 8.250559 4.696511 7.362212 8.666940 3.458088 11.203169 2.190089 3.932970 12.706238 1.093921 3.453409 2.171852 8.792724 7.305996 9.526959 11.076643 11.024605 11.010909 2.532039 5.026952 13.032232 13.044147 13.320528 0.000000 2.644956 5.912901 10.034046 5.072653 6.476564 6.906674 8.868749 7.576001 4.671129 8.289778 9.158815 3.458207 10.210489 3.933821 2.188552 11.729735 3.453435 1.093869 2.173282 7.560732 8.796019 10.232428 10.923862 9.810309 9.794257 5.027744 2.542037 12.232066 12.245751 12.004703 4.340177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13FN2O</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="6.676391"
                                 y3="-0.676926"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.574341"
                                 y3="1.465209"
                                 z3="0.000761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.823881"
                                 y3="0.00718"
                                 z3="-0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.118672"
                                 y3="-0.812474"
                                 z3="-0.002076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.108327"
                                 y3="-0.09958"
                                 z3="-0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.834334"
                                 y3="1.298164"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.483127"
                                 y3="0.391482"
                                 z3="-0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.434649"
                                 y3="-0.574487"
                                 z3="-0.002564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.071735"
                                 y3="0.122793"
                                 z3="-0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.840037"
                                 y3="2.271594"
                                 z3="0.000984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.167117"
                                 y3="1.798117"
                                 z3="0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.518289"
                                 y3="-0.063241"
                                 z3="-0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.273232"
                                 y3="-1.38711"
                                 z3="-0.002942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.40482"
                                 y3="1.049175"
                                 z3="0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.046736"
                                 y3="-1.385005"
                                 z3="-0.001268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.809652"
                                 y3="-1.463365"
                                 z3="0.009666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.799235"
                                 y3="0.849012"
                                 z3="0.000642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.437859"
                                 y3="-1.596571"
                                 z3="-0.001085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.284569"
                                 y3="-0.471506"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.635539"
                                 y3="-1.647777"
                                 z3="-0.00498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.617562"
                                 y3="3.342012"
                                 z3="0.002146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.991372"
                                 y3="2.522206"
                                 z3="0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.536344"
                                 y3="0.735813"
                                 z3="-0.007618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.880337"
                                 y3="-1.915364"
                                 z3="-0.899554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.865663"
                                 y3="-1.920285"
                                 z3="0.883843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.994827"
                                 y3="2.063368"
                                 z3="0.001034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.35028"
                                 y3="-2.228812"
                                 z3="-0.001991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.2245"
                                 y3="-0.978067"
                                 z3="0.912882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.239954"
                                 y3="-0.971695"
                                 z3="-0.882951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.139875"
                                 y3="-2.516419"
                                 z3="0.00836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.499144"
                                 y3="1.68972"
                                 z3="0.001367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.864506"
                                 y3="-2.603805"
                                 z3="-0.001641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 F 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.17170319999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3855579 0.1267840 0.1163281</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= 9870 NPrTT= 51159 LenC2= 8096 LenP2D= 26298.</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= 216 RedAO= T EigKep= 3.88D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">-862.617799329375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.709579499441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091780170065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.805884829291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096305329850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.124455368611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.681429460680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.799592516467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.675137147856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.878535964790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078943448323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879348415305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000812450515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879448129941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099714636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879472919247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024789306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879476150670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003231423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509425690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033275020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509515334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509557682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509637447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509644396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509644747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509644818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.879509644801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-862.879509645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.586971608635e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.528805506468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549541107711e+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=279905776.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161962 IEndB=      161962 NGot=  2818572288 MDV=  2543775561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543775561 LenY=  2543728464</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 2818571748 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=279753476.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 1.11D+03 2.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 2.19D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.26D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 7.53D-04 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 1.38D-07 3.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 1.65D-11 3.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 3.24D-15 5.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 99 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 210.26 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">375.405 -10.784 175.827 0.025 0.079 79.538</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">665.881 -30.420 389.599 0.105 0.250 121.815</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">PT1447.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T08:42:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-24.27688 -18.82988 -14.01419 -14.00401 -9.99672 -9.99474 -9.95757 -9.95399 -9.94087 -9.93892 -9.93626 -9.92523 -9.92419 -9.92381 -9.92326 -9.91956 -9.91212 -9.90437 -9.90274 -1.10571 -1.02547 -0.86032 -0.84979 -0.80075 -0.77238 -0.71887 -0.69932 -0.69752 -0.67823 -0.65224 -0.59889 -0.58007 -0.57530 -0.55640 -0.54245 -0.52958 -0.49411 -0.48768 -0.46277 -0.45456 -0.43510 -0.43301 -0.42297 -0.41466 -0.41067 -0.40079 -0.39432 -0.39406 -0.39003 -0.38280 -0.35129 -0.34897 -0.34685 -0.34647 -0.34182 -0.33686 -0.33198 -0.31293 -0.31195 -0.30477 -0.29072 -0.26234 -0.24495 -0.23748 -0.23453 -0.20363 -0.16769</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.08588 -0.05375 -0.03136 -0.01153 0.01560 0.04614 0.05467 0.07252 0.07849 0.08711 0.10119 0.10137 0.11145 0.11394 0.12005 0.13651 0.13956 0.14303 0.14703 0.14851 0.15708 0.15722 0.17340 0.18090 0.18212 0.18438 0.19443 0.20006 0.20412 0.23235 0.24768 0.25079 0.25093 0.25730 0.26078 0.26480 0.27140 0.28285 0.28524 0.29044 0.29861 0.30502 0.30733 0.31366 0.32141 0.32409 0.33956 0.34275 0.34896 0.35064 0.35551 0.35593 0.36565 0.37511 0.37960 0.38312 0.38432 0.39636 0.40447 0.40944 0.41473 0.41590 0.41896 0.42364 0.43099 0.43585 0.44952 0.46744 0.48251 0.49313 0.49555 0.50243 0.51052 0.51485 0.53918 0.55817 0.58042 0.59381 0.60457 0.60849 0.62915 0.63299 0.64772 0.66077 0.66248 0.66973 0.68534 0.72136 0.74525 0.75099 0.77560 0.79584 0.84897 0.86002 0.88052 0.88684 0.89160 0.90139 0.91618 0.92718 0.93278 0.95372 0.95662 0.96864 0.97272 0.99255 1.01142 1.03851 1.04795 1.05682 1.07067 1.07943 1.08752 1.09849 1.13682 1.13766 1.15535 1.19047 1.20482 1.22112 1.24402 1.28463 1.31807 1.37976 1.44394 1.44697 1.47926 1.53700 1.80209 1.92540 22.25318 22.37560 22.46354 22.51871 22.54372 22.55379 22.56692 22.58015 22.61847 22.62596 22.66953 22.68040 22.71117 22.76091 22.77706 31.53518 31.56716 41.53783 52.98620</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.200549 -0.266900 -0.436039 -0.081012 0.089258 0.213859 0.513837 -0.539270 0.075222 -0.343879 -0.427590 0.330997 -0.311812 -0.327680 -0.345458 -0.726416 -0.367222 -0.365432 0.319452 0.264772 0.248439 0.218660 0.297026 0.216282 0.216433 0.267144 0.277433 0.222419 0.221596 0.231307 0.257024 0.258098</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">F O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.200549 -0.266900 -0.139013 -0.081012 0.089258 0.213859 0.513837 -0.274498 0.075222 -0.095441 -0.208930 0.330997 0.120903 -0.060536 -0.068025 -0.051094 -0.110198 -0.107334 0.319452</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">-2.04551097e+00 2.97823581e-01 -3.50966921e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.75405082e+02 -1.07844990e+01 1.75826834e+02 2.51601768e-02 7.93688958e-02 7.95382153e+01</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">-0.2656 -0.0010 -0.0007 -0.0005 2.9128 15.6257 35.3966 52.1409 60.5355</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" id="a1.54" size="3">-0.000064775 -0.000101292 -0.000026558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000156342 0.000218723 -0.000209784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000192778 0.000209154 0.000182416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000112670 -0.000172281 0.000000466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000081125 0.000036311 0.000000114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000028861 -0.000110259 0.000216432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000039539 -0.000107265 -0.000218177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000105949 0.000196600 -0.000005342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000081365 -0.000226288 0.000000219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000011454 0.000234202 0.000000547</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.46221"
                        y3="1.446867"
                        z3="-0.000848"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.921041"
                        y3="-0.065502"
                        z3="0.000978"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.029523"
                        y3="-0.835293"
                        z3="0.001989"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2046"
                        y3="-0.134804"
                        z3="0.00127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94471"
                        y3="1.265631"
                        z3="-0.000435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.584229"
                        y3="0.332295"
                        z3="0.001184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.526067"
                        y3="-0.623056"
                        z3="0.002477"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97311"
                        y3="0.109533"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.960174"
                        y3="2.228874"
                        z3="-0.001071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.282414"
                        y3="1.742044"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.421466"
                        y3="-0.061911"
                        z3="0.000414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.356315"
                        y3="-1.46425"
                        z3="0.002855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.296739"
                        y3="1.059385"
                        z3="-0.000525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.963209"
                        y3="-1.378281"
                        z3="0.001181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.891888"
                        y3="-1.555989"
                        z3="-0.009753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6931"
                        y3="0.873288"
                        z3="-0.000729"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.356394"
                        y3="-1.575813"
                        z3="0.000998"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.191721"
                        y3="-0.442271"
                        z3="0.000047"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.716128"
                        y3="-1.698316"
                        z3="0.004893"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7485"
                        y3="3.30148"
                        z3="-0.002233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.113926"
                        y3="2.457788"
                        z3="-0.001385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.640812"
                        y3="0.655913"
                        z3="0.007531"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.958115"
                        y3="-1.988517"
                        z3="0.899467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.943392"
                        y3="-1.99329"
                        z3="-0.88393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.876543"
                        y3="2.069394"
                        z3="-0.001121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.275294"
                        y3="-2.229065"
                        z3="0.001904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.311607"
                        y3="-1.074897"
                        z3="-0.912969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.327124"
                        y3="-1.068681"
                        z3="0.882864"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.21148"
                        y3="-2.612318"
                        z3="-0.008447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3845"
                        y3="1.721008"
                        z3="-0.001454"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.793172"
                        y3="-2.578696"
                        z3="0.001554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.17170319999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13FN2O/c1-2-17-12-7-8-14-13(9-12)18-15(19-14)10-3-5-11(16)6-4-10/h3-9,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,15,17,18,11,10,8,12,19,7,5,6,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:32FONN2C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s5;s3;s5s7;s2s4;s6;s7s10;s9;s3;s12;s12;s13;s14;s15;s1s17s18;s8;s10;s11;s3;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
