<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.6886"
                        y3="-1.6839"
                        z3="-0.0002"/>
                  <atom elementType="O" id="a2" x3="2.1013" y3="2.3190" z3="0.0008"/>
                  <atom elementType="O" id="a3" x3="3.4882" y3="0.6173" z3="0.0002"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.5138"
                        y3="0.3245"
                        z3="0.0001"/>
                  <atom elementType="N" id="a5" x3="2.3235" y3="1.0840" z3="0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0843"
                        y3="-0.2227"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2301"
                        y3="-0.1747"
                        z3="1.2517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2244"
                        y3="-0.1583"
                        z3="-1.2612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5477"
                        y3="1.8513"
                        z3="0.0094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0798"
                        y3="0.6861"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9443"
                        y3="-1.5700"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2227"
                        y3="0.1869"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.3583"
                        y3="-2.0690"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4418"
                        y3="-1.1906"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6493"
                        y3="0.1232"
                        z3="2.1307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.2218"
                        y3="0.2882"
                        z3="1.2826"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3471"
                        y3="-1.2609"
                        z3="1.2079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3362"
                        y3="-1.2457"
                        z3="-1.2337"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2178"
                        y3="0.3011"
                        z3="-1.2883"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6418"
                        y3="0.1546"
                        z3="-2.1337"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0824"
                        y3="2.2370"
                        z3="-0.9038"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5996"
                        y3="2.1599"
                        z3="0.0122"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0803"
                        y3="2.2255"
                        z3="0.9263"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2163"
                        y3="1.7574"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7684"
                        y3="-2.2727"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.5295"
                        y3="-3.1415"
                        z3="0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 F 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.10690319999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/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-23253.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=000170216.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 5 5 6 7 8 9 12 10 11 15 16 17 18 19 20 21 22 23 12 24 13 25 14 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3408 1.2548 1.2547 1.5307 1.526 1.5261 1.5272 1.4201 1.3546 1.3546 1.0949 1.0949 1.0934 1.0935 1.0948 1.0948 1.0951 1.0962 1.0951 1.3949 1.08 1.3949 1.083 1.3948 1.3948 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 6 7 7 8 2 2 3 4 4 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 12 6 6 13 5 5 10 11 11 14 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 8 9 8 9 9 3 12 12 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 10 14 14 14 26 26 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">108.7554 108.7632 112.218 110.843 108.157 108.1182 122.0356 118.9789 118.9854 116.917 116.8788 126.2041 108.6906 108.0595 110.0203 110.0477 111.0533 108.919 109.964 108.0719 108.6911 108.9736 111.0184 110.0721 109.7312 107.6228 109.7091 108.1011 113.3606 108.133 116.8935 124.8753 118.2312 116.8932 124.5214 118.5853 119.8516 120.1408 120.0075 120.0073 120.0303 119.9624 120.6239 119.3817 119.9943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 11 11 4 4 10 10 6 6 24 24 6 6 25 25 5 5 10 10 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 14 10 14 12 24 12 24 13 25 13 25 5 14 5 14 14 26 14 26 1 13 1 13 1 12 1 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-120.0004 59.9872 119.1888 -60.8235 -0.3843 179.6034 56.0379 175.4408 -65.7579 175.5601 -65.037 53.7644 -66.0772 53.3257 172.127 65.4446 -175.7129 -56.2734 -54.073 64.7695 -175.791 -172.4591 -53.6166 65.8228 62.7733 -179.8229 -62.3929 -177.2617 -59.8578 57.5722 -57.1759 60.228 177.6579 -0.0048 -179.9485 179.9847 0.0411 -179.9992 -0.0319 0.0145 179.9817 -179.9962 0.08 -0.0098 -179.9337 -179.9527 -0.0089 0.0778 -179.9784 -0.0003 -179.9813 179.9282 -0.0528 -0.0421 179.9436 -179.9857 0.0 179.9906 0.0047 -0.0283 179.9858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5479 LenP2D= 18915.</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= 164 RedAO= T EigKep= 3.53D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 7 out of a maximum of 142</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="72">0.00230 0.00230 0.00230 0.00267 0.01427 0.01683 0.01943 0.02155 0.02157 0.02157 0.02246 0.02420 0.02468 0.02629 0.04929 0.04955 0.05602 0.05739 0.05769 0.05846 0.05848 0.05914 0.06566 0.09702 0.14371 0.15226 0.15707 0.15940 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16062 0.16455 0.19252 0.23078 0.24068 0.24809 0.25109 0.25161 0.25908 0.29018 0.29790 0.29859 0.33782 0.34090 0.34217 0.34232 0.34255 0.34258 0.34260 0.34266 0.34421 0.35181 0.35266 0.35557 0.37229 0.37583 0.40186 0.42986 0.43970 0.46573 0.48996 0.53439 0.54707 0.56209 0.72587 0.81512</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.62621471D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00132670 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000298 0.00000291</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.60257 2.44143 2.41713 2.88249 2.90812 2.90811 2.89563 2.83136 2.64705 2.67994 2.07856 2.08002 2.07565 2.07563 2.08001 2.07856 2.07785 2.07885 2.07784 2.66793 2.06480 2.65216 2.06789 2.67108 2.66790 2.06631 1.91227 1.91236 1.96592 1.91425 1.87911 1.87911 2.18857 2.03003 2.06459 2.10951 2.06888 2.10479 1.89626 1.89587 1.91335 1.92740 1.91479 1.91593 1.91336 1.89583 1.89627 1.91594 1.91479 1.92741 1.91509 1.88185 1.91506 1.91053 1.93006 1.91059 2.08957 2.17830 2.01532 2.08712 2.13379 2.06228 2.03281 2.15615 2.09422 2.09713 2.11399 2.07207 2.14133 2.04832 2.09354 -2.09025 1.05130 2.09203 -1.04960 0.00086 -3.14077 1.03828 3.13561 -1.05408 3.13803 -1.04783 1.04567 -1.10522 0.99211 3.08561 1.05338 -3.13631 -1.03899 -1.04632 1.04718 -3.13869 -3.08625 -0.99276 1.10456 1.06164 3.14124 -1.06228 -3.11136 -1.03176 1.04790 -1.04865 1.03095 3.11061 0.00075 -3.14090 3.14114 -0.00051 3.14159 0.00005 0.00003 -3.14151 3.14159 -0.00002 -0.00004 3.14154 3.14152 -0.00001 -0.00011 3.14154 0.00002 3.14159 -3.14156 0.00001 0.00008 -3.14154 -3.14158 -0.00001 3.14158 0.00001 0.00000 -3.14156</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00028 -0.00013 -0.00012 0.00014 0.00009 0.00008 0.00000 0.00010 0.00005 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00006 0.00001 0.00021 0.00006 0.00024 -0.00002 0.00039 0.00013 0.00001 0.00001 0.00002 -0.00013 0.00001 0.00005 0.00004 0.00029 -0.00017 -0.00012 -0.00032 0.00014 0.00018 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00007 0.00005 -0.00006 0.00000 0.00008 0.00000 -0.00004 -0.00006 0.00010 -0.00007 0.00010 -0.00003 -0.00002 0.00008 -0.00006 0.00003 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00007 -0.00001 -0.00001 -0.00003 0.00007 0.00007 0.00005 0.00007 0.00005 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00007 -0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00002 -0.00006 -0.00006 0.00006 0.00006 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00007 0.00034 0.00058 0.00088 -0.00037 -0.00035 -0.00033 -0.00080 0.00007 -0.00001 0.00000 0.00010 0.00004 0.00004 0.00010 0.00000 0.00002 0.00009 0.00002 -0.00001 0.00012 0.00015 0.00000 0.00035 -0.00012 0.00005 -0.00025 -0.00029 -0.00032 0.00035 0.00025 0.00028 0.00019 -0.00013 -0.00012 -0.00026 0.00006 0.00020 0.00006 0.00008 0.00000 -0.00006 0.00010 -0.00017 -0.00003 0.00009 0.00005 -0.00013 0.00008 -0.00006 -0.00006 0.00002 -0.00007 0.00002 0.00003 0.00006 0.00003 -0.00019 0.00016 -0.00027 0.00035 -0.00008 -0.00011 0.00026 -0.00015 0.00021 -0.00004 -0.00016 0.00001 0.00001 -0.00001 -0.00023 -0.00015 -0.00034 -0.00025 -0.00029 -0.00021 0.00071 0.00072 0.00055 0.00042 0.00043 0.00026 0.00109 0.00110 0.00094 -0.00070 -0.00083 -0.00081 -0.00044 -0.00056 -0.00055 -0.00109 -0.00122 -0.00120 -0.00001 0.00000 0.00004 -0.00035 -0.00034 -0.00029 0.00036 0.00036 0.00041 -0.00042 -0.00043 0.00041 0.00040 0.00005 0.00009 -0.00003 0.00001 -0.00005 -0.00007 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00051 -0.00044 -0.00059 0.00002 0.00049 0.00047 0.00040 0.00066 0.00005 -0.00023 0.00001 -0.00001 0.00006 0.00005 -0.00001 0.00001 0.00000 0.00010 0.00000 0.00052 -0.00007 0.00040 -0.00007 0.00061 0.00036 -0.00001 -0.00015 -0.00010 -0.00074 0.00047 0.00031 0.00024 0.00068 -0.00032 -0.00035 -0.00056 0.00005 0.00050 -0.00010 0.00004 -0.00013 -0.00004 0.00039 -0.00016 -0.00009 0.00002 -0.00009 -0.00022 0.00040 -0.00003 -0.00021 0.00019 -0.00016 -0.00022 0.00068 -0.00030 -0.00020 -0.00013 0.00033 -0.00017 0.00027 -0.00010 0.00018 -0.00004 -0.00014 -0.00001 -0.00023 0.00024 0.00008 -0.00010 0.00001 -0.00058 -0.00067 -0.00101 -0.00110 -0.00076 -0.00086 -0.00153 -0.00161 -0.00187 -0.00145 -0.00153 -0.00178 -0.00073 -0.00082 -0.00107 0.00207 0.00177 0.00169 0.00202 0.00172 0.00164 0.00126 0.00096 0.00088 -0.00010 -0.00036 -0.00071 -0.00053 -0.00079 -0.00114 0.00032 0.00005 -0.00029 -0.00022 -0.00017 0.00010 0.00015 -0.00009 -0.00021 0.00001 -0.00012 0.00010 0.00015 0.00000 0.00006 0.00002 -0.00003 0.00013 0.00008 0.00000 0.00002 -0.00005 -0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00058 -0.00011 -0.00001 0.00090 0.00013 0.00011 0.00008 -0.00015 0.00011 -0.00024 0.00001 0.00008 0.00010 0.00010 0.00009 0.00001 0.00002 0.00019 0.00002 0.00051 0.00005 0.00055 -0.00007 0.00096 0.00024 0.00004 -0.00039 -0.00039 -0.00105 0.00083 0.00056 0.00052 0.00089 -0.00043 -0.00046 -0.00081 0.00011 0.00070 -0.00004 0.00011 -0.00013 -0.00010 0.00049 -0.00033 -0.00011 0.00011 -0.00004 -0.00035 0.00048 -0.00009 -0.00027 0.00021 -0.00024 -0.00019 0.00071 -0.00024 -0.00017 -0.00032 0.00049 -0.00044 0.00062 -0.00018 0.00006 0.00022 -0.00029 0.00020 -0.00028 0.00008 0.00009 -0.00009 0.00000 -0.00081 -0.00082 -0.00134 -0.00135 -0.00105 -0.00106 -0.00082 -0.00090 -0.00131 -0.00103 -0.00111 -0.00152 0.00036 0.00028 -0.00014 0.00137 0.00094 0.00088 0.00158 0.00115 0.00109 0.00017 -0.00026 -0.00032 -0.00011 -0.00037 -0.00067 -0.00088 -0.00113 -0.00143 0.00068 0.00042 0.00012 -0.00064 -0.00060 0.00051 0.00055 -0.00004 -0.00012 -0.00003 -0.00011 0.00005 0.00009 0.00004 0.00007 0.00003 -0.00001 0.00011 0.00007 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.60199 2.44132 2.41711 2.88339 2.90825 2.90823 2.89571 2.83122 2.64716 2.67970 2.07857 2.08011 2.07575 2.07572 2.08010 2.07857 2.07787 2.07904 2.07786 2.66843 2.06485 2.65271 2.06782 2.67204 2.66815 2.06635 1.91187 1.91197 1.96486 1.91508 1.87967 1.87963 2.18946 2.02959 2.06413 2.10870 2.06900 2.10549 1.89622 1.89598 1.91322 1.92731 1.91528 1.91559 1.91324 1.89594 1.89623 1.91559 1.91527 1.92732 1.91483 1.88206 1.91483 1.91033 1.93076 1.91035 2.08939 2.17799 2.01581 2.08667 2.13441 2.06210 2.03287 2.15638 2.09393 2.09734 2.11371 2.07214 2.14142 2.04823 2.09354 -2.09106 1.05048 2.09069 -1.05095 -0.00019 3.14135 1.03745 3.13471 -1.05539 3.13700 -1.04893 1.04415 -1.10487 0.99238 3.08547 1.05475 -3.13537 -1.03812 -1.04474 1.04833 -3.13760 -3.08608 -0.99301 1.10424 1.06153 3.14088 -1.06294 -3.11224 -1.03290 1.04647 -1.04797 1.03137 3.11073 0.00012 -3.14150 -3.14153 0.00004 3.14155 -0.00007 0.00001 3.14157 -3.14154 0.00007 0.00000 -3.14157 3.14156 -0.00001 -0.00001 -3.14158 -0.00001 3.14158 3.14157 -0.00003 0.00004 -3.14156 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159</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">0.000394 0.000082 0.004305 0.001327</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.738937e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 5 5 6 7 8 9 12 10 11 15 16 17 18 19 20 21 22 23 12 24 13 25 14 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3772 1.2919 1.2791 1.5254 1.5389 1.5389 1.5323 1.4983 1.4008 1.4182 1.0999 1.1007 1.0984 1.0984 1.1007 1.0999 1.0995 1.1001 1.0995 1.4118 1.0926 1.4035 1.0943 1.4135 1.4118 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0003|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 6 7 7 8 2 2 3 4 4 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 12 6 6 13 5 5 10 11 11 14 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 8 9 8 9 9 3 12 12 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 10 14 14 14 26 26 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">109.5648 109.5703 112.6389 109.6782 107.6653 107.6651 125.3958 116.3119 118.2922 120.866 118.5382 120.5958 108.6479 108.6253 109.6267 110.4321 109.7093 109.7744 109.6273 108.6228 108.6484 109.7752 109.7095 110.4326 109.7267 107.822 109.725 109.4652 110.5841 109.469 119.7233 124.8075 115.4692 119.5829 122.2574 118.1598 116.4714 123.5384 119.9902 120.1569 121.1225 118.7206 122.6891 117.3599 119.951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 11 11 4 4 10 10 6 6 24 24 6 6 25 25 5 5 10 10 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 14 10 14 12 24 12 24 13 25 13 25 5 14 5 14 14 26 14 26 1 13 1 13 1 12 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-119.7627 60.2352 119.8646 -60.1375 0.0492 180.047 59.4889 179.657 -60.3943 179.7959 -60.036 59.9127 -63.3246 56.8435 176.7922 60.354 -179.6975 -59.53 -59.9496 59.9989 -179.8336 -176.8292 -56.8807 63.2868 60.8277 179.98 -60.864 -178.268 -59.1157 60.0403 -60.0834 59.069 178.2249 0.0431 -179.9605 -180.0258 -0.0295 179.9998 0.0026 0.002 180.0048 -180.0001 -0.0011 -0.0022 -180.0032 179.9961 -0.0004 -0.0065 -180.003 0.0009 179.9998 180.0019 0.0007 0.0046 -179.9971 -179.9992 -0.0009 179.999 0.0006 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.6886"
                                 y3="-1.6839"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.1013" y3="2.3190" z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.4882" y3="0.6173" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.5138"
                                 y3="0.3245"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.3235" y3="1.0840" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0843"
                                 y3="-0.2227"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2301"
                                 y3="-0.1747"
                                 z3="1.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.2244"
                                 y3="-0.1583"
                                 z3="-1.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5477"
                                 y3="1.8513"
                                 z3="0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0798"
                                 y3="0.6861"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9443"
                                 y3="-1.5700"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2227"
                                 y3="0.1869"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.3583"
                                 y3="-2.0690"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4418"
                                 y3="-1.1906"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6493"
                                 y3="0.1232"
                                 z3="2.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.2218"
                                 y3="0.2882"
                                 z3="1.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3471"
                                 y3="-1.2609"
                                 z3="1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.3362"
                                 y3="-1.2457"
                                 z3="-1.2337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2178"
                                 y3="0.3011"
                                 z3="-1.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6418"
                                 y3="0.1546"
                                 z3="-2.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0824"
                                 y3="2.2370"
                                 z3="-0.9038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.5996"
                                 y3="2.1599"
                                 z3="0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.0803"
                                 y3="2.2255"
                                 z3="0.9263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2163"
                                 y3="1.7574"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.7684"
                                 y3="-2.2727"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.5295"
                                 y3="-3.1415"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 F 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.10690319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.045755 0.000000 2.436161 2.195285 0.000000 5.576615 5.027641 6.009138 0.000000 2.791875 1.254830 1.254725 4.896561 0.000000 4.045971 4.075327 4.649017 1.530653 3.649735 0.000000 6.235058 6.017235 6.879613 1.526037 5.830377 2.484706 0.000000 6.235475 6.007723 6.873986 1.526082 5.823520 2.484864 2.512960 0.000000 6.317956 4.672475 6.160757 1.527205 4.931270 2.538327 2.472581 2.472011 0.000000 3.644302 2.724621 3.568663 2.460713 2.436016 1.354599 3.497588 3.491581 2.729161 0.000000 3.634685 4.939636 4.942807 2.460175 4.209778 1.354554 2.955968 2.963635 3.778395 2.416060 0.000000 2.376711 2.306033 2.306021 3.739033 1.420053 2.343079 4.639659 4.635189 4.121437 1.394886 2.789729 0.000000 2.361906 4.721503 4.124619 3.738690 3.715295 2.343058 4.246321 4.251781 4.879925 2.789715 1.394908 2.415838 0.000000 1.340841 3.571027 2.730615 4.235835 2.439508 2.705182 4.942288 4.942564 5.016907 2.416044 2.416075 1.394816 1.394833 0.000000 6.024908 5.650328 6.515525 2.144374 5.494664 2.666305 1.094858 3.451806 2.737986 3.385376 3.211317 4.420281 4.288406 4.796283 0.000000 7.299889 6.763782 7.822848 2.136209 6.717072 3.427863 1.094852 2.768589 2.620483 4.354375 3.979850 5.594591 5.308320 5.992416 1.794228 0.000000 6.169936 6.630071 7.190793 2.160246 6.254042 2.767198 1.093361 2.706887 3.429465 3.990745 2.706896 4.943649 3.980145 4.939459 1.803945 1.780559 0.000000 6.165368 6.617967 7.180927 2.159660 6.243554 2.763938 2.708415 1.093478 3.429058 3.982088 2.710925 4.935225 3.981163 4.934936 3.696607 3.077158 2.441672 0.000000 7.300533 6.757568 7.819377 2.136384 6.712787 3.428214 2.766503 1.094818 2.622285 4.350857 3.984634 5.591981 5.312090 5.992928 3.765820 2.570935 3.070664 1.781233 0.000000 6.028687 5.633624 6.507267 2.144377 5.483711 2.668410 3.451879 1.094799 2.735055 3.375990 3.226408 4.414240 4.300991 4.799661 4.264522 3.766345 3.696942 1.803616 1.794419 0.000000 6.241185 4.281165 5.871306 2.158888 4.643102 2.804104 3.432156 2.677566 1.095081 2.689206 4.075036 3.992789 5.031488 4.998474 3.741352 3.627010 4.277154 3.716187 2.907831 2.482332 0.000000 7.369967 5.703131 7.253735 2.132557 6.020035 3.464631 2.668941 2.671399 1.096237 3.815919 4.578527 5.210323 5.792125 6.053240 3.088569 2.346127 3.632537 3.635898 2.351299 3.089255 1.773949 0.000000 6.235721 4.283815 5.869596 2.158604 4.642663 2.800699 2.681210 3.431709 1.095077 2.688964 4.068635 3.990594 5.024655 4.993347 2.488776 2.909657 3.720089 4.276928 3.629969 3.737313 1.830137 1.774304 0.000000 4.503442 2.384673 3.875971 2.707713 2.627556 2.161995 3.792790 3.782417 2.333313 1.079961 3.406109 2.130068 3.869303 3.382307 3.624120 4.455357 4.513699 4.502437 4.448590 3.605611 2.127767 3.407183 2.133893 0.000000 4.495724 6.004855 5.998662 2.702049 5.292550 2.161132 2.847135 2.860068 4.196997 3.406739 1.083018 3.872507 2.136433 3.387672 3.325408 3.771436 2.230754 2.243548 3.779211 3.347410 4.609983 4.795977 4.603264 4.318648 0.000000 2.605055 5.682219 4.783564 4.612465 4.590565 3.335228 4.950025 4.958062 5.864921 3.875793 2.154460 3.399820 1.086078 2.153672 5.030116 5.998520 4.474732 4.478862 6.004047 5.047271 6.047107 6.719706 6.039322 4.955345 2.456656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2585759 0.4527526 0.3590278</array>
                  </module>
               </module>
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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">9   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">10  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">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>
                        <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">13  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">14  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">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13100 0.86123 1.03434 0.90968 1.14765 1.39983 1.37562 0.31343 0.44032 0.47587 1.13270 0.85885 0.98846 0.92363 1.36219 0.90899 1.04253 0.42760 0.17384 0.35586 1.13274 0.85877 0.99479 0.92844 0.95587 1.33267 1.01120 0.19543 0.37877 0.33831 1.15944 0.83077 0.82333 0.83851 0.99840 0.99884 0.99650 0.21722 0.19630 0.18021 1.15949 0.83052 0.89530 0.58270 0.99717 0.98599 0.99775 0.11417 0.10687 0.30439 1.17432 0.81384 0.76314 0.28116 0.78092 0.95088 0.88255 -0.28850 -0.30959 0.22938 1.17429 0.81418 0.74040 0.71598 0.92495 0.96295 0.78973 0.17694 0.17328 0.09128 1.17429 0.81418 0.74041 0.71622 0.92604 0.96488 0.78661 0.17732 0.17525 0.08908 1.17428 0.81417 0.73891 0.73061 0.99189 0.69409 0.99328 0.23951 0.03101 0.20290 1.17424 0.81388 0.75073 0.58014 0.91862 0.99112 0.76968 0.09846 0.20239 0.19901 1.17427 0.81402 0.75523 0.50992 0.95824 0.93787 0.77187 0.22153 0.00341 0.20550 1.17422 0.81383 0.76466 0.34082 0.88170 0.89386 0.86451 -0.03817 -0.10449 0.21733 1.17431 0.81404 0.75400 0.57883 0.90724 0.97414 0.76373 0.02363 0.16566 0.21678 1.17440 0.81384 0.78731 0.25476 0.77521 0.93968 0.81928 0.00402 0.05506 0.15432 0.50762 0.20579 0.50965 0.21903 0.51119 0.21667 0.51112 0.21635 0.50966 0.21894 0.50767 0.20601 0.50851 0.20633 0.50902 0.21133 0.50845 0.20594 0.50658 0.15570 0.51382 0.20788 0.50632 0.19024</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-14.8474 -1.5596 -0.0018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.9291</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.0164 -68.9857 -73.2701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4659 -0.0067 -0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7410 -4.2283 -8.5127 -8.4659 -0.0067 -0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.2341 -36.0794 -0.0220 -21.5539 -0.5989 0.0261 1.0693 2.6346 0.0000 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2253.3983 -812.8160 -211.1585 -65.2093 -0.2578 -49.4725 0.0637 0.1246 -0.0566 -545.0681 -399.0616 -185.3842 -0.0590 -0.0809 2.1199</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.742707"
                                 y3="-1.826913"
                                 z3="-0.004165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.068849"
                                 y3="2.38691"
                                 z3="0.011612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.612007"
                                 y3="0.702222"
                                 z3="0.006225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.543525"
                                 y3="0.341633"
                                 z3="-0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.410523"
                                 y3="1.140972"
                                 z3="0.006453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.117011"
                                 y3="-0.198505"
                                 z3="-0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.281296"
                                 y3="-0.153719"
                                 z3="1.256334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.280351"
                                 y3="-0.146421"
                                 z3="-1.25989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.594332"
                                 y3="1.873086"
                                 z3="0.004342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.019175"
                                 y3="0.671471"
                                 z3="0.003008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.924558"
                                 y3="-1.603542"
                                 z3="-0.006039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.290919"
                                 y3="0.145306"
                                 z3="0.002031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.378689"
                                 y3="-2.124367"
                                 z3="-0.007007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.490291"
                                 y3="-1.25403"
                                 z3="-0.00299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.739225"
                                 y3="0.20097"
                                 z3="2.145263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.305422"
                                 y3="0.24948"
                                 z3="1.244509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.314146"
                                 y3="-1.251615"
                                 z3="1.25608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.312626"
                                 y3="-1.244302"
                                 z3="-1.266371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.304681"
                                 y3="0.256178"
                                 z3="-1.246118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7380"
                                 y3="0.213986"
                                 z3="-2.146345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.102015"
                                 y3="2.263364"
                                 z3="-0.898053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.652209"
                                 y3="2.174868"
                                 z3="0.004393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.103368"
                                 y3="2.258071"
                                 z3="0.909739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.087548"
                                 y3="1.761966"
                                 z3="0.007037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.762126"
                                 y3="-2.307753"
                                 z3="-0.009213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.55613"
                                 y3="-3.203313"
                                 z3="-0.010833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 F 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.10690319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.267392 0.000000 2.674381 2.284631 0.000000 5.713743 5.045521 6.166088 0.000000 2.986436 1.291947 1.279088 5.018125 0.000000 4.189170 4.102954 4.814039 1.525350 3.773294 0.000000 6.377856 6.052122 7.057835 1.538912 5.969525 2.503415 0.000000 6.377941 6.053793 7.058884 1.538907 5.970515 2.503497 2.516235 0.000000 6.494155 4.691410 6.315819 1.532302 5.058119 2.544405 2.479383 2.479377 0.000000 3.724240 2.702341 3.631313 2.545810 2.474646 1.400757 3.590710 3.591536 2.841711 0.000000 3.674062 4.988436 5.088921 2.530769 4.319175 1.418164 3.041346 3.040576 3.856837 2.448567 0.000000 2.448954 2.372773 2.386969 3.839468 1.498293 2.432354 4.750563 4.751217 4.252106 1.411806 2.822565 0.000000 2.382660 4.817531 4.294662 3.823681 3.845903 2.438462 4.344533 4.344026 4.981828 2.824022 1.403464 2.446153 0.000000 1.377222 3.686650 2.885946 4.337952 2.565726 2.812856 5.056147 5.056246 5.144226 2.446646 2.440013 1.413477 1.411794 0.000000 6.227675 5.696347 6.720482 2.158835 5.654910 2.719873 1.099928 3.465338 2.720387 3.494181 3.343259 4.564932 4.445317 4.961938 0.000000 7.452967 6.835201 8.026457 2.159113 6.887050 3.452247 1.100702 2.734872 2.664946 4.482334 4.053123 5.733554 5.398364 6.116134 1.807397 0.000000 6.213264 6.615451 7.304191 2.170306 6.329129 2.741670 1.098387 2.748218 3.442199 4.015630 2.725239 4.972993 3.999264 4.966677 1.797550 1.798902 0.000000 6.212863 6.616586 7.304725 2.170300 6.329617 2.741445 2.748525 1.098375 3.442203 4.016009 2.724034 4.973177 3.998290 4.966311 3.749246 3.085700 2.522461 0.000000 7.453012 6.836943 8.027532 2.159072 6.888088 3.452280 2.734520 1.100694 2.665208 4.483118 4.052355 5.734188 5.397809 6.116192 3.735662 2.490636 3.084736 1.798895 0.000000 6.228351 5.699489 6.722687 2.158837 5.656954 2.720322 3.465342 1.099927 2.720056 3.495858 3.342587 4.566446 4.445044 4.962609 4.291628 3.735768 3.749190 1.797541 1.807395 0.000000 6.403181 4.270698 5.992072 2.166643 4.737182 2.799231 3.445922 2.706744 1.099550 2.772050 4.139451 4.099796 5.118597 5.106649 3.731122 3.674412 4.297049 3.728935 3.000280 2.482471 0.000000 7.543824 5.724991 7.411985 2.142417 6.150257 3.472774 2.669691 2.669283 1.100080 3.931812 4.660104 5.343561 5.893360 6.180834 3.051743 2.381532 3.663576 3.663452 2.381359 3.050657 1.795924 0.000000 6.403652 4.269733 5.991871 2.166620 4.736987 2.799493 2.706359 3.445890 1.099547 2.771881 4.140084 4.099865 5.119257 5.107085 2.482438 2.999259 3.728785 4.297020 3.674382 3.731045 1.807801 1.795963 0.000000 4.570615 2.245133 3.848346 2.837115 2.574100 2.214342 3.928183 3.929508 2.509248 1.092644 3.468054 2.124567 3.914225 3.403808 3.747014 4.648593 4.588324 4.589155 4.649947 3.749426 2.264656 3.588496 2.263741 0.000000 4.530425 6.059427 6.159666 2.762230 5.413404 2.205712 2.923927 2.922424 4.262882 3.451638 1.094278 3.916467 2.148656 3.418858 3.448214 3.818326 2.263881 2.261731 3.816840 3.446568 4.669119 4.864822 4.669868 4.400806 0.000000 2.583726 5.791322 4.959020 4.708994 4.723546 3.439239 5.062763 5.061949 5.974569 3.917285 2.179846 3.428314 1.093447 2.161579 5.205503 6.093632 4.515886 4.514574 6.092741 5.204771 6.143082 6.828996 6.143867 5.006860 2.485224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1833955 0.4357875 0.3423392</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5458 LenP2D= 18739.</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= 164 RedAO= T EigKep= 3.86D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">-708.357421566637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.307071966441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050349600197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.622003377556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314931411115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.235587875763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.386415501793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.652883356852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.417295481090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.701238390211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048355033359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.704913609985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003675219774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706601338952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001687728967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706670944306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069605354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706673302401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002358095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632613877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040688524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632580232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632185345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000394887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632764565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632857472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632858436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632858516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632858540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.706632858521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-708.706632859</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.065199254603e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.511660318178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.161279551559e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.84140742e+00 -6.13584381e-01 -7.16684811e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020703098 -0.022121269 -0.000005399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023078454 0.048871946 0.000015436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039197559 -0.018418455 -0.000009670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002778725 0.000303334 -0.000068140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015564980 0.008595123 -0.000020986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058199599 0.036742197 0.000068878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697446 0.002846302 -0.001162145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004572628 0.002516123 0.001286134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008652742 -0.001775546 0.000071510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029583244 0.015594565 -0.000088129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015675306 -0.042735578 -0.000143248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012876528 -0.009874948 0.000044025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883335 -0.016043653 -0.000019681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010974942 -0.001905451 0.000020576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590101 -0.000548272 0.002904311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298758 0.001228209 0.001170181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239005 -0.003303202 0.001177404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214237 -0.003239670 -0.001239684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004307925 0.001229540 -0.001171259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001620587 -0.000457805 -0.002940590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298478 0.002133970 -0.000270016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703235 0.000309091 -0.000002087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297931 0.002161836 0.000306331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003228141 0.006013051 0.000034350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004963684 -0.003518717 0.000035184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217884 -0.004602720 0.000006715</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058199599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013870322</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-708.725976661380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726648007559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000671346179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726643054542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004953017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726632975042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010079500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726651420015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018444973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726658053559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006633544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639583726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018469833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639803280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639712567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639817109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639843755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639844527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639844625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726639844621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-708.726639845</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.055064323060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.470965125577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141714992894e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">
                  <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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-24.431231 -18.928427 -18.925981 -14.342195 -14.318895 -10.171712 -10.146440 -10.132866 -10.123375 -10.123151 -10.123145 -10.105183 -10.102792 -10.091212 -1.269915 -1.239730 -1.114835 -1.085908 -0.979216 -0.899632 -0.875686 -0.857903 -0.857514 -0.797182 -0.789163 -0.734502 -0.708005 -0.668188 -0.648274 -0.643753 -0.640498 -0.611346 -0.607002 -0.600956 -0.576749 -0.571185 -0.566355 -0.560999 -0.551690 -0.550266 -0.541692 -0.537174 -0.536225 -0.530150 -0.514594 -0.494337 -0.470057 -0.418385 -0.402044 -0.391331 -0.380629 -0.361883 -0.269746 -0.222993 -0.204309 -0.157853 -0.128968 -0.112813 -0.107274 -0.098645 -0.094991 -0.074597 -0.064550 -0.045797 -0.037742 -0.035066 -0.029119 -0.026259 -0.022070 -0.005816 0.013336 0.015493 0.024022 0.043869 0.044274 0.049066 0.060015 0.082687 0.088753 0.096876 0.108958 0.110524 0.115109 0.129476 0.136942 0.145888 0.149109 0.160710 0.178795 0.181980 0.199528 0.201459 0.208944 0.218300 0.226349 0.235042 0.240385 0.250055 0.264885 0.288485 0.297086 0.316554 0.336907 0.354516 0.378740 0.403425 0.410252 0.416588 0.442579 0.448525 0.483210 0.489143 0.505217 0.520196 0.523458 0.560399 0.595033 0.625721 0.643923 0.673382 0.689530 0.735878 0.743731 0.751986 0.769868 0.784691 0.785643 0.805094 0.833161 0.854981 0.887696 0.901379 0.906872 0.936604 0.938010 0.958708 0.963608 0.987775 0.993681 1.038964 1.042266 1.063280 1.095483 1.184915 1.235464 1.287841 1.423892 1.437012 1.634709 1.820718 22.094071 22.338192 22.363628 22.383786 22.395819 22.398925 22.457967 22.518500 22.594103 31.207983 31.304781 41.324312 41.433302 52.844988</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">37.166693 29.116129 29.116483 22.046808 22.049803 15.956470 15.955653 15.953358 15.955739 15.955754 15.955997 15.954378 15.952330 15.953750 3.618907 2.533142 1.798512 2.814658 1.619259 1.774663 1.729316 1.480435 1.435000 1.926461 1.700444 1.617243 1.740611 1.593084 1.436155 1.263188 2.288556 1.770690 2.042403 1.655201 1.229710 1.046056 1.811783 1.936674 1.556904 2.098817 1.371871 1.184876 1.152791 1.533046 1.701582 1.664017 2.875597 1.280988 1.829049 2.476803 2.437022 2.638358 2.341701 1.701207 1.993418 1.852693 2.347577 1.862729 1.861153 1.664235 2.198761 1.826116 1.402227 1.933473 2.046261 1.307194 1.792784 1.127299 1.467806 1.504300 1.571263 1.304966 2.184630 1.567824 1.543483 1.535617 2.488565 1.776652 1.409190 2.151130 1.463344 1.666396 1.438666 1.473146 1.672045 1.124842 1.716202 1.982692 1.967457 1.434923 0.871928 2.104604 1.959793 2.482759 1.521581 1.652663 2.352031 1.835084 1.589202 1.807799 1.480772 1.795230 2.409724 1.577302 2.500519 2.299267 2.050698 2.891639 2.421433 2.742518 2.160936 2.215685 2.318875 2.346528 2.536569 2.626976 2.339738 2.295495 2.555740 2.859057 2.418260 2.623339 3.096915 2.709957 2.796218 3.299906 2.888390 2.895757 2.681933 2.897306 2.818689 2.895751 2.645953 2.971003 2.826180 2.560538 2.839269 2.610075 2.699430 3.072520 2.509725 2.885320 2.685051 2.846785 3.858109 3.163365 4.508234 4.821404 5.355139 6.400131 57.403749 57.389185 57.403943 57.397280 57.402284 57.402408 57.398550 57.398793 57.386084 80.066649 80.066897 105.851443 105.838049 135.434086</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.055064323060D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1096.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 22:53:14 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">F O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.088973 -0.174628 -0.127000 -0.239526 0.025658 0.721897 -0.564000 -0.564289 -0.610662 -0.498263 -0.351873 0.191735 -0.372358 0.222105 0.286591 0.271322 0.272140 0.272526 0.271400 0.286318 0.285169 0.279645 0.285611 0.337719 0.278299 0.303438</array>
                     </list>
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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">9   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">10  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">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>
                           <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">13  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">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13103 0.86122 1.03492 0.91456 1.15159 1.37528 1.38013 0.33568 0.44247 0.48215 1.13278 0.85878 0.99451 0.93194 1.33070 0.90569 1.04362 0.42190 0.19390 0.36694 1.13282 0.85870 1.00157 0.93251 0.93531 1.32423 1.00847 0.19321 0.39346 0.34097 1.15946 0.83078 0.82380 0.84114 0.98825 1.00026 0.99591 0.21632 0.19827 0.18885 1.15965 0.83049 0.89445 0.63555 0.97177 0.96492 0.97644 0.11049 0.11277 0.30761 1.17437 0.81398 0.75503 0.34653 0.77491 0.92276 0.87167 -0.26624 -0.24525 0.23774 1.17432 0.81418 0.74023 0.71995 0.91721 0.96080 0.78608 0.17215 0.17775 0.09166 1.17432 0.81418 0.74023 0.71993 0.91739 0.96173 0.78499 0.17223 0.17830 0.09097 1.17430 0.81419 0.73889 0.72721 0.98940 0.68897 0.99249 0.22814 0.03096 0.20559 1.17432 0.81392 0.75043 0.61207 0.89986 0.98291 0.75511 0.08746 0.18206 0.21053 1.17436 0.81406 0.75633 0.52763 0.94819 0.91334 0.75959 0.20147 0.00275 0.22104 1.17434 0.81388 0.76031 0.41048 0.85900 0.87013 0.85389 -0.05786 -0.12516 0.22352 1.17435 0.81407 0.75508 0.58054 0.89803 0.96647 0.76290 0.02750 0.15202 0.21855 1.17449 0.81387 0.78466 0.31107 0.76394 0.91892 0.81014 0.00966 0.00679 0.16179 0.50552 0.20937 0.50681 0.22463 0.50916 0.21756 0.50917 0.21758 0.50681 0.22464 0.50552 0.20937 0.50657 0.21021 0.50684 0.21981 0.50658 0.21024 0.50040 0.17813 0.51062 0.22846 0.50213 0.19663</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">F O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.109007 -0.180771 -0.121237 -0.243037 0.035867 0.614518 -0.554330 -0.554276 -0.590147 -0.468676 -0.318768 0.217467 -0.349517 0.244674 0.285112 0.268555 0.273284 0.273249 0.268545 0.285113 0.283223 0.273354 0.283178 0.321470 0.260917 0.301239</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.80401293e+00 -5.34446975e-01 -5.59126172e-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">-14.7523 -1.3584 -0.0142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.8147</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.0157 -68.9679 -73.9376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1731 -0.0234 0.0086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2914 -4.6608 -9.6306 -8.1731 -0.0234 0.0086</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-144.4743 -35.8718 -0.1048 -22.3068 2.8053 -0.1411 -0.9080 2.9168 -0.2244 -0.0911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2315.8716 -861.5686 -212.7357 -61.7641 -1.1538 -45.5596 -1.1284 -0.7753 -1.3902 -573.7790 -414.3224 -195.2000 -0.6601 -0.5067 4.0719</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">-708.7266398</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.124E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.427E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.6253095,-3.4652137,-7.1600957,-6.0764862,-0.0174299,0.0063743</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12F1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-5.6419287 -0.5934179 -0.0068962</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.74270707"
                        y3="-1.82691284"
                        z3="-0.0041651">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000266685 0.000091865 -0.000002435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000145753 -0.000177638 -0.000056922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000170337 -0.000123828 -0.000054282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000341210 0.000095467 0.000001134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000388087 0.000365704 0.000159430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000277507 -0.000252328 -0.000002306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000095397 -0.000031366 0.000146611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000100964 -0.000021230 -0.000142848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000264230 0.000058781 -0.000003270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000169354 0.000227392 -0.000001177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000373139 0.000112720 0.000004712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000084094 0.000201412 -0.000041550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000147071 -0.000109184 0.000004373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000400953 -0.000421461 -0.000004762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000119 0.000040107 -0.000006213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032428 -0.000002992 0.000011743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039750 -0.000023377 -0.000041193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000044369 -0.000021186 0.000038866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000034114 -0.000004873 -0.000011187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000344 0.000039275 0.000006743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014550 -0.000046071 -0.000047214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000052031 0.000043631 0.000003053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000023422 -0.000041932 0.000048383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000074698 0.000053246 -0.000005969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000049622 -0.000031776 -0.000003915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000026548 -0.000020358 0.000000197</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.06884854"
                        y3="2.38690971"
                        z3="0.01161174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.61200691"
                        y3="0.70222182"
                        z3="0.00622481"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.54352514"
                        y3="0.34163266"
                        z3="-0.00007755"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.41052257"
                        y3="1.14097219"
                        z3="0.00645313"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11701088"
                        y3="-0.19850547"
                        z3="-0.00102477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.28129596"
                        y3="-0.15371946"
                        z3="1.25633377"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.28035094"
                        y3="-0.14642053"
                        z3="-1.25989012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59433243"
                        y3="1.87308565"
                        z3="0.00434201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0191745"
                        y3="0.6714706"
                        z3="0.00300772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.92455799"
                        y3="-1.60354169"
                        z3="-0.00603923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.29091941"
                        y3="0.14530649"
                        z3="0.00203129"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.37868891"
                        y3="-2.12436688"
                        z3="-0.0070067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.49029144"
                        y3="-1.2540302"
                        z3="-0.00298994"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.73922502"
                        y3="0.20097049"
                        z3="2.14526296"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.30542231"
                        y3="0.24947979"
                        z3="1.24450896"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31414594"
                        y3="-1.25161532"
                        z3="1.25607972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.31262646"
                        y3="-1.24430207"
                        z3="-1.26637056"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30468118"
                        y3="0.25617755"
                        z3="-1.24611821"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.73800047"
                        y3="0.21398563"
                        z3="-2.14634475"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10201527"
                        y3="2.26336375"
                        z3="-0.89805313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65220939"
                        y3="2.17486764"
                        z3="0.00439321"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.10336775"
                        y3="2.2580711"
                        z3="0.9097392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.08754781"
                        y3="1.76196623"
                        z3="0.00703678"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7621256"
                        y3="-2.30775336"
                        z3="-0.00921252"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.55613016"
                        y3="-3.20331348"
                        z3="-0.01083272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.10690319999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12FN2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.74271"
                        y3="-1.82691"
                        z3="-0.00417"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.06885"
                        y3="2.38691"
                        z3="0.01161"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.61201"
                        y3="0.70222"
                        z3="0.00623"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.54353"
                        y3="0.34163"
                        z3="-0.00008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.41052"
                        y3="1.14097"
                        z3="0.00645"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11701"
                        y3="-0.19851"
                        z3="-0.00103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2813"
                        y3="-0.15372"
                        z3="1.25633"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.28035"
                        y3="-0.14642"
                        z3="-1.25989"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59433"
                        y3="1.87309"
                        z3="0.00434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.01918"
                        y3="0.67147"
                        z3="0.00301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.92456"
                        y3="-1.60354"
                        z3="-0.00604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.29092"
                        y3="0.14531"
                        z3="0.00203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.37869"
                        y3="-2.12437"
                        z3="-0.00701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.49029"
                        y3="-1.25403"
                        z3="-0.00299"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.73923"
                        y3="0.20097"
                        z3="2.14526"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.30542"
                        y3="0.24948"
                        z3="1.24451"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31415"
                        y3="-1.25162"
                        z3="1.25608"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.31263"
                        y3="-1.2443"
                        z3="-1.26637"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30468"
                        y3="0.25618"
                        z3="-1.24612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7380"
                        y3="0.21399"
                        z3="-2.14635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10202"
                        y3="2.26336"
                        z3="-0.89805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65221"
                        y3="2.17487"
                        z3="0.00439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.10337"
                        y3="2.25807"
                        z3="0.90974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.08755"
                        y3="1.76197"
                        z3="0.00704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76213"
                        y3="-2.30775"
                        z3="-0.00921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.55613"
                        y3="-3.20331"
                        z3="-0.01083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 F 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.10690319999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/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-23746.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=000170216-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000422 0.000149 0.006681 0.002584</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.948140e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">915.0170338598</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.742707"
                                 y3="-1.826913"
                                 z3="-0.004165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.068849"
                                 y3="2.38691"
                                 z3="0.011612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.612007"
                                 y3="0.702222"
                                 z3="0.006225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.543525"
                                 y3="0.341633"
                                 z3="-0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.410523"
                                 y3="1.140972"
                                 z3="0.006453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.117011"
                                 y3="-0.198505"
                                 z3="-0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.281296"
                                 y3="-0.153719"
                                 z3="1.256334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.280351"
                                 y3="-0.146421"
                                 z3="-1.25989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.594332"
                                 y3="1.873086"
                                 z3="0.004342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.019175"
                                 y3="0.671471"
                                 z3="0.003008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.924558"
                                 y3="-1.603542"
                                 z3="-0.006039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.290919"
                                 y3="0.145306"
                                 z3="0.002031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.378689"
                                 y3="-2.124367"
                                 z3="-0.007007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.490291"
                                 y3="-1.25403"
                                 z3="-0.00299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.739225"
                                 y3="0.20097"
                                 z3="2.145263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.305422"
                                 y3="0.24948"
                                 z3="1.244509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.314146"
                                 y3="-1.251615"
                                 z3="1.25608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.312626"
                                 y3="-1.244302"
                                 z3="-1.266371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.304681"
                                 y3="0.256178"
                                 z3="-1.246118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7380"
                                 y3="0.213986"
                                 z3="-2.146345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.102015"
                                 y3="2.263364"
                                 z3="-0.898053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.652209"
                                 y3="2.174868"
                                 z3="0.004393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.103368"
                                 y3="2.258071"
                                 z3="0.909739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.087548"
                                 y3="1.761966"
                                 z3="0.007037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.762126"
                                 y3="-2.307753"
                                 z3="-0.009213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.55613"
                                 y3="-3.203313"
                                 z3="-0.010833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 F 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.10690319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.267392 0.000000 2.674381 2.284631 0.000000 5.713743 5.045522 6.166088 0.000000 2.986436 1.291948 1.279088 5.018125 0.000000 4.189170 4.102954 4.814039 1.525350 3.773294 0.000000 6.377856 6.052122 7.057835 1.538912 5.969525 2.503415 0.000000 6.377941 6.053794 7.058884 1.538907 5.970515 2.503496 2.516235 0.000000 6.494155 4.691410 6.315819 1.532302 5.058119 2.544405 2.479383 2.479378 0.000000 3.724240 2.702341 3.631314 2.545809 2.474647 1.400756 3.590710 3.591536 2.841710 0.000000 3.674062 4.988437 5.088921 2.530770 4.319176 1.418165 3.041346 3.040576 3.856837 2.448568 0.000000 2.448954 2.372774 2.386969 3.839467 1.498294 2.432353 4.750562 4.751217 4.252106 1.411806 2.822565 0.000000 2.382660 4.817531 4.294662 3.823681 3.845903 2.438462 4.344534 4.344026 4.981828 2.824023 1.403464 2.446152 0.000000 1.377223 3.686650 2.885946 4.337951 2.565726 2.812856 5.056147 5.056246 5.144225 2.446646 2.440013 1.413476 1.411794 0.000000 6.227674 5.696348 6.720483 2.158836 5.654911 2.719873 1.099927 3.465338 2.720388 3.494181 3.343259 4.564932 4.445317 4.961937 0.000000 7.452967 6.835201 8.026457 2.159113 6.887050 3.452247 1.100701 2.734872 2.664946 4.482334 4.053123 5.733554 5.398364 6.116133 1.807397 0.000000 6.213264 6.615452 7.304191 2.170306 6.329129 2.741670 1.098387 2.748218 3.442199 4.015630 2.725239 4.972992 3.999264 4.966677 1.797549 1.798902 0.000000 6.212862 6.616586 7.304724 2.170300 6.329617 2.741444 2.748526 1.098374 3.442204 4.016009 2.724034 4.973176 3.998289 4.966310 3.749246 3.085700 2.522462 0.000000 7.453012 6.836943 8.027532 2.159071 6.888088 3.452279 2.734520 1.100694 2.665208 4.483118 4.052356 5.734188 5.397809 6.116191 3.735661 2.490636 3.084736 1.798895 0.000000 6.228351 5.699489 6.722687 2.158837 5.656954 2.720322 3.465343 1.099927 2.720057 3.495858 3.342587 4.566446 4.445044 4.962609 4.291628 3.735768 3.749190 1.797541 1.807395 0.000000 6.403181 4.270698 5.992072 2.166643 4.737182 2.799230 3.445922 2.706744 1.099550 2.772049 4.139451 4.099795 5.118597 5.106649 3.731123 3.674412 4.297049 3.728935 3.000280 2.482471 0.000000 7.543824 5.724991 7.411985 2.142417 6.150257 3.472774 2.669691 2.669283 1.100080 3.931811 4.660104 5.343561 5.893360 6.180833 3.051743 2.381532 3.663576 3.663452 2.381359 3.050657 1.795924 0.000000 6.403652 4.269734 5.991871 2.166619 4.736987 2.799492 2.706358 3.445890 1.099547 2.771880 4.140084 4.099865 5.119257 5.107085 2.482438 2.999258 3.728784 4.297019 3.674381 3.731044 1.807800 1.795963 0.000000 4.570615 2.245133 3.848346 2.837115 2.574100 2.214341 3.928183 3.929508 2.509247 1.092644 3.468054 2.124567 3.914225 3.403808 3.747013 4.648592 4.588324 4.589155 4.649947 3.749426 2.264656 3.588496 2.263741 0.000000 4.530425 6.059428 6.159667 2.762230 5.413405 2.205712 2.923927 2.922423 4.262882 3.451638 1.094278 3.916466 2.148656 3.418858 3.448214 3.818326 2.263882 2.261730 3.816839 3.446568 4.669119 4.864822 4.669868 4.400805 0.000000 2.583726 5.791322 4.959020 4.708993 4.723546 3.439239 5.062763 5.061948 5.974568 3.917285 2.179846 3.428313 1.093446 2.161579 5.205503 6.093632 4.515886 4.514573 6.092741 5.204771 6.143082 6.828996 6.143867 5.006859 2.485225 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12FN2O2(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.875605"
                                 y3="1.784325"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.092953"
                                 y3="-2.410684"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.679181"
                                 y3="-0.766475"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.464963"
                                 y3="-0.246731"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.466747"
                                 y3="-1.173992"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.024952"
                                 y3="0.256319"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.18881"
                                 y3="0.262759"
                                 z3="1.258834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.189776"
                                 y3="0.265011"
                                 z3="-1.2574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.555375"
                                 y3="-1.776363"
                                 z3="-0.001358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.050009"
                                 y3="-0.641778"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.796212"
                                 y3="1.655916"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.373278"
                                 y3="-0.149683"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.520074"
                                 y3="2.142849"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.608787"
                                 y3="1.244035"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.65549"
                                 y3="-0.109214"
                                 z3="2.145989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.223034"
                                 y3="-0.113761"
                                 z3="1.246284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.193242"
                                 y3="1.361131"
                                 z3="1.262761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.193637"
                                 y3="1.363376"
                                 z3="-1.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.22417"
                                 y3="-0.111002"
                                 z3="-1.244351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.657538"
                                 y3="-0.105932"
                                 z3="-2.145637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.073939"
                                 y3="-2.175812"
                                 z3="-0.905608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.620706"
                                 y3="-2.050673"
                                 z3="-0.001622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.073918"
                                 y3="-2.177363"
                                 z3="0.902191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.046554"
                                 y3="-1.730146"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.61528"
                                 y3="2.381567"
                                 z3="0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.72537"
                                 y3="3.21685"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 F 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.10690319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12FN2O2/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,11,13,10,6,14,12,1,5,4,2,3/E:(1,2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.4,13.1,14.1/rA:26FO1O1N4NC3CCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s4;s6;s6;s5s10;s11;s1s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1833953 0.4357875 0.3423392</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= 5886 NPrTT= 30220 LenC2= 5458 LenP2D= 18739.</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= 164 RedAO= T EigKep= 3.86D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">-708.362267126898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.248889437123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113377689775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.655777395884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406887958761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.521809752647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133967643237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.646026152741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124216400094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.719497691093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073471538352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.722626894255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003129203161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726551252100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003924357846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726624903486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073651386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726629594500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004691013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726627952606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001641893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726627690598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628171466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628084213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628214270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628262004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628262454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628262477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.726628262505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-708.726628263</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.055064370223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.470965000962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141714901817e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523668 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=93790937.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.44D+02 9.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 4.51D+02 6.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 9.21D-01 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 3.95D-04 3.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 9.45D-08 4.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 8.93D-12 4.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 3.21D-15 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 with 81 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 115.54 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">155.632 -0.697 125.181 -0.001 0.000 65.803</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.427 -34.348 287.179 0.001 -0.006 99.985</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">PT1183.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 22:58:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-24.43123 -18.92842 -18.92598 -14.34220 -14.31889 -10.17171 -10.14645 -10.13287 -10.12337 -10.12315 -10.12314 -10.10519 -10.10280 -10.09121 -1.26992 -1.23973 -1.11483 -1.08591 -0.97922 -0.89963 -0.87569 -0.85790 -0.85751 -0.79718 -0.78916 -0.73450 -0.70800 -0.66819 -0.64827 -0.64375 -0.64050 -0.61135 -0.60700 -0.60096 -0.57675 -0.57119 -0.56636 -0.56100 -0.55169 -0.55027 -0.54169 -0.53717 -0.53622 -0.53015 -0.51460 -0.49434 -0.47006 -0.41839 -0.40205 -0.39133 -0.38063 -0.36188</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.26975 -0.22299 -0.20431 -0.15785 -0.12897 -0.11281 -0.10727 -0.09864 -0.09499 -0.07460 -0.06455 -0.04580 -0.03774 -0.03506 -0.02912 -0.02626 -0.02207 -0.00582 0.01334 0.01549 0.02402 0.04387 0.04428 0.04906 0.06001 0.08269 0.08875 0.09688 0.10894 0.11052 0.11511 0.12947 0.13694 0.14588 0.14911 0.16071 0.17880 0.18199 0.19953 0.20145 0.20892 0.21830 0.22634 0.23502 0.24038 0.25005 0.26488 0.28849 0.29706 0.31655 0.33691 0.35452 0.37875 0.40342 0.41025 0.41658 0.44259 0.44853 0.48320 0.48913 0.50524 0.52020 0.52346 0.56040 0.59503 0.62572 0.64393 0.67338 0.68953 0.73589 0.74373 0.75199 0.76987 0.78469 0.78564 0.80509 0.83317 0.85498 0.88770 0.90138 0.90687 0.93660 0.93801 0.95871 0.96360 0.98778 0.99368 1.03896 1.04226 1.06328 1.09548 1.18492 1.23546 1.28784 1.42390 1.43702 1.63471 1.82073 22.09407 22.33819 22.36363 22.38379 22.39582 22.39892 22.45796 22.51850 22.59410 31.20798 31.30478 41.32431 41.43330 52.84499</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">F O O N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.109009 -0.180771 -0.121214 -0.242977 0.035831 0.614417 -0.554341 -0.554291 -0.590106 -0.468660 -0.318823 0.217502 -0.349505 0.244709 0.285114 0.268554 0.273283 0.273249 0.268545 0.285114 0.283210 0.273343 0.283165 0.321487 0.260934 0.301240</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.109009 -0.180771 -0.121214 -0.242977 0.035831 0.614417 0.272609 0.272617 0.249612 -0.147172 -0.057889 0.217502 -0.048265 0.244709</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.62462716e+00 7.39269108e-01 -2.34370548e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55632428e+02 -6.96808976e-01 1.25181171e+02 -1.49579961e-03 -3.11907102e-04 6.58033511e+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">-9.8291 -8.4692 0.0003 0.0006 0.0008 7.1181 23.2062 39.7502 89.7126</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">23.1583 39.7144 89.7108 147.7536 152.6222 177.0986 241.8509 253.0578 254.5692 280.2735 327.3671 330.1470 371.6139 373.9860 379.4433 430.9791 444.0411 464.7646 518.7352 548.9378 572.1289 643.6887 682.9254 686.1260 726.5590 764.2002 806.5171 831.8808 876.2911 907.1563 928.7532 943.9233 962.1724 1042.5912 1052.9716 1099.0357 1105.0695 1122.0084 1165.2342 1178.9398 1210.7443 1217.1363 1231.0863 1253.0316 1263.1731 1379.6380 1395.6102 1419.3303 1422.8853 1423.7224 1452.5587 1455.1407 1460.5966 1466.0409 1478.9372 1485.4550 1489.9435 1501.1213 1593.1577 1619.7832 3031.6709 3032.7751 3035.8477 3147.8613 3149.5903 3154.7587 3155.1875 3155.5442 3161.7635 3165.7116 3180.3638 3187.2963</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">14.7088 3.2418 5.1083 3.1006 5.5768 1.2060 1.5334 2.0472 3.8194 4.8448 4.2720 1.0627 12.0810 3.5811 2.8270 3.5680 3.4222 3.6943 3.7187 4.6467 4.0393 6.2254 5.6118 8.1896 5.2388 9.1423 3.9329 1.4782 5.2482 2.6386 2.7969 1.4342 1.3572 1.1915 2.7992 1.5270 1.2994 1.9756 1.4835 12.7643 1.8499 1.8754 2.5404 1.9863 1.6093 5.3128 8.5211 1.3842 1.1357 2.8810 1.0478 1.1639 1.0427 1.1251 1.1258 2.0596 1.0449 1.0613 8.7182 7.2722 1.0317 1.0319 1.0331 1.1060 1.1056 1.1046 1.0949 1.1059 1.1059 1.1027 1.0911 1.0966</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0046 0.0030 0.0242 0.0399 0.0765 0.0223 0.0528 0.0772 0.1458 0.2242 0.2697 0.0682 0.9830 0.2951 0.2398 0.3905 0.3976 0.4702 0.5896 0.8250 0.7790 1.5197 1.5420 2.2715 1.6294 3.1457 1.5073 0.6027 2.3744 1.2793 1.4214 0.7529 0.7403 0.7631 1.8286 1.0867 0.9349 1.4653 1.1868 10.4527 1.5977 1.6369 2.2685 1.8374 1.5129 5.9581 9.7785 1.6429 1.3547 3.4407 1.3026 1.4520 1.3105 1.4247 1.4508 2.6776 1.3667 1.4090 13.0375 11.2417 5.5871 5.5920 5.6099 6.4573 6.4621 6.4771 6.4219 6.4879 6.5136 6.5108 6.5021 6.5635</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1196 0.3883 0.0030 0.0000 3.5044 0.2477 0.8972 0.8981 0.3859 1.3358 1.2682 0.2208 1.5632 0.6043 1.1918 0.5365 0.0780 0.3071 2.1846 2.2412 26.4332 1.9661 2.2645 15.3213 2.9023 25.0237 41.7853 33.5229 7.1471 10.0451 17.4875 27.5876 3.2013 0.0306 44.7455 5.7555 0.3711 3.1071 14.6448 181.6170 0.1304 1.0811 6.1058 40.6071 6.7414 37.0560 17.7282 13.7781 19.3021 29.8998 0.1803 2.3287 2.0539 10.3714 50.0979 163.3557 36.8346 89.3559 12.0372 11.6897 1.2567 2.2072 1.2938 0.1117 0.5049 12.4045 0.6478 0.5891 0.6093 3.7441 18.5905 2.0973</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
