<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="6.53311"
                        y3="0.64612"
                        z3="-0.52547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.63604"
                        y3="1.68727"
                        z3="-1.18495"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.31331"
                        y3="0.02094"
                        z3="-0.13377"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.02971"
                        y3="-0.2154"
                        z3="0.0222"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.02978"
                        y3="-0.53331"
                        z3="0.03074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.62519"
                        y3="-0.3589"
                        z3="0.1791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.21052"
                        y3="-0.73063"
                        z3="0.44529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.54395"
                        y3="-1.3485"
                        z3="-0.2101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.03822"
                        y3="0.97862"
                        z3="0.30839"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96725"
                        y3="-1.9120"
                        z3="1.33632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.87781"
                        y3="-1.01627"
                        z3="-0.45264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36867"
                        y3="1.33156"
                        z3="0.07265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36628"
                        y3="0.24008"
                        z3="-0.35164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.25866"
                        y3="0.32096"
                        z3="-0.30117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.94425"
                        y3="0.69197"
                        z3="-0.5819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.08553"
                        y3="0.7325"
                        z3="0.74081"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.97514"
                        y3="-0.63497"
                        z3="-1.25551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.4208"
                        y3="0.31953"
                        z3="0.89408"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.31478"
                        y3="-0.99555"
                        z3="-1.02696"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.21613"
                        y3="-2.38078"
                        z3="-0.33299"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.31105"
                        y3="1.74702"
                        z3="0.58334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.88444"
                        y3="-2.23424"
                        z3="1.85269"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60029"
                        y3="-2.77815"
                        z3="0.76817"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.23984"
                        y3="-1.68686"
                        z3="2.12858"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.59552"
                        y3="-1.77672"
                        z3="-0.75602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.69517"
                        y3="2.3662"
                        z3="0.17088"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.37679"
                        y3="-1.03173"
                        z3="0.53686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.63355"
                        y3="1.42772"
                        z3="1.44658"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.43587"
                        y3="-1.01682"
                        z3="-2.12115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.03372"
                        y3="0.67775"
                        z3="1.73083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.84408"
                        y3="-1.67519"
                        z3="-1.70672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12FN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.1677031999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/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-6229.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=000247810.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000247810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 15 4 7 15 27 18 19 7 8 9 10 11 20 12 21 22 23 24 14 25 14 26 15 16 17 18 28 19 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3343 1.2039 1.3725 1.3058 1.4229 1.0255 1.3578 1.3578 1.4867 1.4053 1.4058 1.4996 1.3959 1.09 1.3965 1.0931 1.1008 1.0989 1.0989 1.3986 1.0888 1.3975 1.0894 1.5098 1.3976 1.3976 1.4061 1.0889 1.406 1.089 1.0973 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 3 3 15 18 7 7 8 3 3 6 6 6 11 6 6 12 7 7 7 22 22 23 8 8 14 9 9 14 15 15 16 1 1 11 2 2 4 13 13 18 13 13 19 5 5 16 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 15 27 27 19 8 9 9 6 10 10 11 20 20 12 21 21 22 23 24 23 24 24 14 25 25 14 26 26 16 17 17 11 12 12 4 13 13 18 28 28 19 29 29 16 30 30 17 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">121.5206 118.0895 121.6852 120.2077 118.2272 119.7099 120.0658 120.223 115.4982 127.2613 117.2405 120.3487 120.0978 119.5514 120.3208 119.7688 119.9065 111.9736 111.5861 111.9863 106.859 105.8623 108.2514 117.9664 120.8034 121.2293 117.9761 120.6872 121.3349 119.8996 119.9392 120.1272 118.352 118.491 123.1569 125.1235 124.4016 110.4728 118.0635 121.1969 120.7333 118.0676 121.1897 120.7364 122.7586 116.0645 121.1769 122.7544 116.0655 121.1801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 4 4 3 3 27 27 19 19 18 18 8 8 9 9 7 7 9 9 7 7 8 8 3 3 3 6 6 6 6 6 20 20 6 6 21 21 8 8 25 25 9 9 26 26 16 16 17 17 15 15 17 17 15 15 16 16 13 13 28 28 13 13 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 7 7 15 15 15 15 18 18 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">15 27 6 10 2 13 2 13 16 30 17 31 3 10 3 10 11 20 11 20 12 21 12 21 22 23 24 22 23 24 14 25 14 25 14 26 14 26 1 12 1 12 1 11 1 11 2 4 2 4 18 28 18 28 19 29 19 29 5 30 5 30 5 31 5 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">176.6309 -4.8903 179.6707 -0.284 -2.8344 177.6729 178.6635 -0.8292 -0.4202 179.4856 0.4558 -179.4711 -131.3908 48.5687 48.2048 -131.8357 -179.4682 1.0682 0.9368 -178.5267 179.3588 -1.3634 -1.0477 178.2301 -168.1938 72.0729 -49.4586 11.8521 -107.8812 130.5874 -0.2568 -179.9028 179.2097 -0.4363 0.472 179.9859 -178.8049 0.7091 179.7157 -0.3271 -0.6399 179.3173 -179.8234 0.2195 0.666 -179.2912 -86.0213 93.4759 91.8615 -88.6414 177.973 -1.1131 0.0942 -178.9919 -177.9394 1.1525 -0.0615 179.0304 0.1513 -179.7498 179.2419 -0.6592 -0.2208 179.7024 -179.3171 0.6062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7965 LenP2D= 25852.</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= 214 RedAO= T EigKep= 6.71D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 158</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="87">0.00035 0.00256 0.00316 0.01153 0.01485 0.01623 0.01704 0.01752 0.01891 0.02006 0.02037 0.02052 0.02071 0.02084 0.02087 0.02109 0.02112 0.02114 0.02121 0.02124 0.02129 0.02154 0.02161 0.02206 0.04259 0.04734 0.06904 0.07171 0.14046 0.15424 0.15781 0.15938 0.15970 0.16000 0.16002 0.16028 0.16058 0.16086 0.16150 0.16233 0.21404 0.21755 0.22037 0.22487 0.22688 0.22850 0.23596 0.24203 0.24632 0.24892 0.25012 0.25882 0.27458 0.31285 0.31758 0.33085 0.33529 0.33958 0.33970 0.33979 0.34053 0.34427 0.34748 0.34915 0.34941 0.34947 0.35106 0.37346 0.38708 0.40247 0.41038 0.41924 0.42715 0.43579 0.43894 0.44750 0.44979 0.45577 0.45942 0.46933 0.49696 0.51336 0.51614 0.52594 0.54456 0.72540 0.94847</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.48550165D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134081 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000162 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.66118 2.37911 2.61284 2.50712 2.65938 1.94324 2.58667 2.58074 2.81100 2.68826 2.69939 2.87675 2.66786 2.06776 2.65575 2.06632 2.07593 2.09464 2.09399 2.65213 2.06651 2.66140 2.06684 2.85522 2.67771 2.68218 2.66653 2.06720 2.67149 2.07138 2.06988 2.07082 2.06865 2.09219 2.12182 2.06813 2.03965 2.13078 2.08638 2.06600 2.01488 2.14959 2.11872 2.11526 2.10899 2.05879 2.11467 2.06340 2.10512 1.95472 1.94703 1.93939 1.87788 1.85721 1.88339 2.06446 2.12248 2.09624 2.06590 2.12200 2.09529 2.05570 2.16963 2.05724 2.07148 2.07165 2.14005 2.16045 2.13266 1.98983 2.07893 2.08338 2.12084 2.07617 2.13003 2.07597 2.15655 2.01886 2.10778 2.15757 2.02018 2.10541 3.05803 -0.03369 3.12193 -0.01767 -0.09397 3.07082 2.99928 -0.11913 -0.00821 3.13148 0.01400 -3.11885 -2.95952 0.18012 0.17320 -2.97035 3.13751 0.01390 0.00469 -3.11892 -3.14086 -0.00026 -0.00781 3.13278 -2.90012 1.27694 -0.82563 0.24358 -1.86255 2.31807 0.00195 -3.13714 3.12606 -0.01303 0.00415 -3.13529 -3.13642 0.00732 3.13673 -0.00588 -0.00733 3.13324 -3.13975 0.00287 -0.00027 -3.14084 -0.40634 2.71247 2.69660 -0.46777 3.12938 -0.00296 0.02389 -3.10845 -3.12149 -0.02904 -0.01857 3.07388 -0.01085 3.13273 3.12128 -0.01832 -0.00056 3.13188 -3.09455 0.03789</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="148">0.00001 0.00003 0.00003 -0.00002 -0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00008 0.00000 -0.00003 0.00004 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00015 -0.00014 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00012 0.00001 0.00010 0.00003 -0.00007 0.00006 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00007 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00036 -0.00020 -0.00004 0.00003 0.00001 0.00037 0.00035 0.00002 0.00001 -0.00002 -0.00001 0.00016 0.00001 0.00014 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00168 0.00173 0.00158 0.00185 0.00190 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00030 0.00032 0.00032 0.00034 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00005 0.00002 0.00007 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00009 -0.00008 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00005 0.00002 -0.00008 0.00003 0.00002 -0.00002 0.00000 0.00008 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00012 0.00009 0.00004 0.00008 0.00013 -0.00021 -0.00001 -0.00003 0.00004 -0.00003 -0.00005 0.00009 -0.00009 0.00003 0.00021 -0.00018 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00009 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00052 -0.00039 -0.00002 -0.00012 -0.00026 -0.00010 -0.00038 -0.00022 0.00000 0.00010 0.00015 0.00007 -0.00087 -0.00077 -0.00072 -0.00062 0.00008 0.00000 -0.00007 -0.00014 -0.00006 -0.00007 0.00008 0.00007 0.00166 0.00193 0.00172 0.00155 0.00182 0.00162 0.00000 -0.00004 0.00007 0.00003 -0.00004 -0.00008 -0.00002 -0.00006 -0.00002 0.00005 0.00002 0.00009 0.00003 -0.00003 0.00007 0.00001 -0.00028 -0.00044 -0.00040 -0.00056 -0.00005 -0.00002 0.00008 0.00011 0.00019 0.00018 0.00006 0.00005 -0.00011 -0.00022 -0.00014 -0.00025 -0.00018 -0.00010 -0.00018 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00008 -0.00005 -0.00001 -0.00005 -0.00004 0.00000 0.00003 -0.00007 0.00000 -0.00004 -0.00001 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00010 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00002 -0.00005 -0.00002 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00010 -0.00003 0.00001 0.00002 0.00003 -0.00018 0.00013 0.00005 0.00007 0.00028 -0.00035 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 0.00007 -0.00021 0.00004 0.00031 -0.00015 -0.00008 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00010 -0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00004 -0.00003 -0.00052 -0.00075 -0.00023 -0.00016 -0.00023 -0.00009 -0.00001 0.00013 0.00003 0.00011 0.00013 0.00006 -0.00070 -0.00076 -0.00058 -0.00064 0.00007 0.00002 -0.00005 -0.00010 -0.00006 -0.00007 0.00006 0.00005 0.00334 0.00365 0.00330 0.00341 0.00372 0.00337 0.00000 -0.00004 0.00005 0.00001 -0.00003 -0.00007 -0.00002 -0.00006 -0.00002 0.00003 0.00002 0.00007 0.00003 -0.00002 0.00007 0.00002 0.00002 -0.00012 -0.00009 -0.00022 -0.00005 -0.00002 0.00005 0.00008 0.00019 0.00023 0.00008 0.00012 -0.00011 -0.00020 -0.00014 -0.00023 -0.00018 -0.00012 -0.00022 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.66109 2.37906 2.61282 2.50707 2.65933 1.94323 2.58670 2.58067 2.81100 2.68821 2.69938 2.87668 2.66788 2.06778 2.65575 2.06633 2.07603 2.09462 2.09394 2.65213 2.06651 2.66142 2.06684 2.85531 2.67770 2.68213 2.66651 2.06720 2.67156 2.07138 2.06987 2.07082 2.06876 2.09216 2.12184 2.06815 2.03968 2.13060 2.08650 2.06605 2.01495 2.14987 2.11836 2.11524 2.10895 2.05886 2.11464 2.06336 2.10519 1.95451 1.94707 1.93970 1.87773 1.85713 1.88348 2.06446 2.12247 2.09625 2.06590 2.12196 2.09533 2.05568 2.16960 2.05728 2.07148 2.07165 2.14006 2.16048 2.13262 1.98984 2.07892 2.08338 2.12084 2.07614 2.13013 2.07590 2.15652 2.01884 2.10782 2.15756 2.02022 2.10537 3.05750 -0.03444 3.12170 -0.01784 -0.09420 3.07073 2.99926 -0.11899 -0.00818 3.13159 0.01412 -3.11879 -2.96022 0.17936 0.17262 -2.97099 3.13758 0.01392 0.00464 -3.11902 -3.14092 -0.00033 -0.00776 3.13284 -2.89678 1.28059 -0.82232 0.24698 -1.85883 2.32144 0.00195 -3.13718 3.12611 -0.01302 0.00413 -3.13536 -3.13644 0.00726 3.13671 -0.00585 -0.00731 3.13332 -3.13972 0.00285 -0.00020 -3.14082 -0.40632 2.71235 2.69652 -0.46799 3.12933 -0.00298 0.02394 -3.10837 -3.12130 -0.02881 -0.01849 3.07400 -0.01097 3.13253 3.12113 -0.01855 -0.00074 3.13177 -3.09478 0.03773</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">0.000054 0.000010 0.007753 0.001341</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">-4.788071e-08</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 15 4 7 15 27 18 19 7 8 9 10 11 20 12 21 22 23 24 14 25 14 26 15 16 17 18 28 19 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4082 1.259 1.3827 1.3267 1.4073 1.0283 1.3688 1.3657 1.4875 1.4226 1.4285 1.5223 1.4118 1.0942 1.4054 1.0935 1.0985 1.1084 1.1081 1.4034 1.0935 1.4084 1.0937 1.5109 1.417 1.4193 1.4111 1.0939 1.4137 1.0961 1.0953 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 3 3 15 18 7 7 8 3 3 6 6 6 11 6 6 12 7 7 7 22 22 23 8 8 14 9 9 14 15 15 16 1 1 11 2 2 4 13 13 18 13 13 19 5 5 16 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 15 27 27 19 8 9 9 6 10 10 11 20 20 12 21 21 22 23 24 23 24 24 14 25 25 14 26 26 16 17 17 11 12 12 4 13 13 18 28 28 19 29 29 16 30 30 17 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">118.5251 119.8736 121.5716 118.4948 116.8632 122.0845 119.5405 118.3731 115.4442 123.1623 121.3934 121.1956 120.8365 117.9602 121.1614 118.2243 120.6143 111.9973 111.5568 111.1191 107.5945 106.4103 107.9106 118.2851 121.609 120.1058 118.3671 121.5816 120.0512 117.7832 124.3105 117.8709 118.6871 118.697 122.6159 123.7847 122.1924 114.0091 119.114 119.3688 121.5149 118.9556 122.0415 118.9442 123.5609 115.6723 120.7666 123.6194 115.7478 120.6309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 7 4 4 3 3 27 27 19 19 18 18 8 8 9 9 7 7 9 9 7 7 8 8 3 3 3 6 6 6 6 6 20 20 6 6 21 21 8 8 25 25 9 9 26 26 16 16 17 17 15 15 17 17 15 15 16 16 13 13 28 28 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 4 7 7 15 15 15 15 18 18 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">15 27 6 10 2 13 2 13 16 30 17 31 3 10 3 10 11 20 11 20 12 21 12 21 22 23 24 22 23 24 14 25 14 25 14 26 14 26 1 12 1 12 1 11 1 11 2 4 2 4 18 28 18 28 19 29 19 29 5 30 5 30 5 31 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">175.212 -1.9303 178.8734 -1.0125 -5.3839 175.9449 171.8458 -6.8254 -0.4703 179.4207 0.8021 -178.6972 -169.5681 10.3201 9.9234 -170.1885 179.7659 0.7963 0.2687 -178.7009 -179.9581 -0.0149 -0.4478 179.4954 -166.1647 73.1634 -47.3048 13.956 -106.716 132.8158 0.1115 -179.7449 179.1098 -0.7466 0.2379 -179.6389 -179.7038 0.4193 179.7215 -0.3369 -0.42 179.5216 -179.8942 0.1642 -0.0154 -179.957 -23.2818 155.4132 154.504 -26.801 179.3 -0.1696 1.3688 -178.1009 -178.8481 -1.6639 -1.0641 176.1202 -0.6219 179.4924 178.8359 -1.0497 -0.0321 179.4437 -177.3047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="6.533109"
                                 y3="0.646117"
                                 z3="-0.52547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.636042"
                                 y3="1.687271"
                                 z3="-1.184947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.313313"
                                 y3="0.020939"
                                 z3="-0.133774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.029705"
                                 y3="-0.215402"
                                 z3="0.022203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.029781"
                                 y3="-0.533314"
                                 z3="0.030736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.625187"
                                 y3="-0.3589"
                                 z3="0.179097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.210517"
                                 y3="-0.73063"
                                 z3="0.445285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.543949"
                                 y3="-1.348502"
                                 z3="-0.210095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.038224"
                                 y3="0.978618"
                                 z3="0.308388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.967245"
                                 y3="-1.911998"
                                 z3="1.336318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.877814"
                                 y3="-1.016272"
                                 z3="-0.452639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.368665"
                                 y3="1.331555"
                                 z3="0.072647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.366285"
                                 y3="0.240075"
                                 z3="-0.351644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.258663"
                                 y3="0.320958"
                                 z3="-0.301166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.944246"
                                 y3="0.691966"
                                 z3="-0.581904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.085529"
                                 y3="0.732504"
                                 z3="0.740808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.975139"
                                 y3="-0.634968"
                                 z3="-1.255506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.420804"
                                 y3="0.319532"
                                 z3="0.894083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.314782"
                                 y3="-0.995553"
                                 z3="-1.026965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.216126"
                                 y3="-2.380778"
                                 z3="-0.332986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.311047"
                                 y3="1.747021"
                                 z3="0.583342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.884438"
                                 y3="-2.23424"
                                 z3="1.852689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.60029"
                                 y3="-2.778148"
                                 z3="0.768174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.239844"
                                 y3="-1.686864"
                                 z3="2.128577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.595521"
                                 y3="-1.776724"
                                 z3="-0.75602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.695173"
                                 y3="2.366205"
                                 z3="0.170876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.376786"
                                 y3="-1.031725"
                                 z3="0.536857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.63355"
                                 y3="1.427722"
                                 z3="1.446584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.435871"
                                 y3="-1.01682"
                                 z3="-2.121153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.033724"
                                 y3="0.677748"
                                 z3="1.730827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.844083"
                                 y3="-1.67519"
                                 z3="-1.70672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12FN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.1677031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3342031 0.1217082 0.1177971</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.8758 15.0390 25.9549 35.5467 5.4427 11.4812 -22.0477 -0.1706 15.9701 -20.0509</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.678553"
                                 y3="2.060852"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="0.039831">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.41627"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.474603"
                                 y3="-2.261893"
                                 z3="-0.83367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12FN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.1677031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.453413 0.000000 6.374734 2.802183 0.000000 7.749046 2.352845 1.382654 0.000000 12.880347 5.115074 6.509457 5.146603 0.000000 4.221936 5.007488 2.380889 3.665955 8.797265 0.000000 5.709177 4.120853 1.326712 2.328925 7.384397 1.487517 0.000000 3.700968 6.403497 3.693499 4.864638 9.898262 1.422565 2.546448 0.000000 3.699342 4.800707 2.770212 4.149356 9.235013 1.428454 2.519613 2.448570 0.000000 6.649047 5.052959 2.507422 2.820427 7.235262 2.624751 1.522313 3.045920 3.914672 0.000000 2.418724 7.395768 4.844639 6.114505 11.213016 2.469266 3.841552 1.411772 2.833059 4.455087 0.000000 2.423066 6.045301 4.172921 5.552412 10.621918 2.468416 3.818425 2.832120 1.405361 5.087903 2.466551 0.000000 10.080801 2.427909 3.740549 2.448188 2.858895 6.096992 4.774104 7.309960 6.408562 5.001923 8.552519 7.784642 0.000000 1.408234 7.212866 5.001029 6.366952 11.507151 2.813708 4.300980 2.416719 2.416456 5.272577 1.403449 1.408354 8.727032 0.000000 8.643945 1.258972 2.414648 1.407283 4.368081 4.793166 3.614670 6.096868 4.954021 4.223679 7.254996 6.312120 1.510920 7.314043 0.000000 11.107366 2.886304 4.889722 3.699281 2.449546 7.260203 6.005509 8.534837 7.408210 6.307910 9.729112 8.744205 1.416984 9.789923 2.507316 0.000000 10.612936 3.695272 4.296305 2.941358 2.449787 6.488332 5.064011 7.531012 7.053085 4.914257 8.856479 8.445257 1.419347 9.227068 2.591343 2.429563 0.000000 12.440486 4.283168 6.140027 4.857194 1.368807 8.498905 7.169779 9.715020 8.745824 7.269254 10.961861 10.100542 2.438160 11.102894 3.806053 1.411067 2.767302 0.000000 12.022098 4.843621 5.701036 4.334576 1.365668 7.880440 6.438311 8.886616 8.462133 6.155522 10.230888 9.856053 2.440473 10.633324 3.861231 2.766314 1.413691 2.329816 0.000000 4.569267 6.880855 4.083581 5.045454 9.851940 2.194714 2.792101 1.094211 3.451252 2.704500 2.153825 3.925967 7.440104 3.399617 6.384322 8.730122 7.466432 9.811422 8.757569 0.000000 4.594239 3.875441 2.400818 3.683577 8.581765 2.171055 2.699312 3.432114 1.093452 4.207874 3.926341 2.176193 5.724519 3.417246 4.223695 6.604038 6.534119 7.978822 7.925688 4.349245 0.000000 6.296086 6.048674 3.397172 3.884185 8.247505 2.734270 2.185631 2.639170 4.128228 1.098533 3.974625 5.089310 6.076472 4.995287 5.281269 7.359597 5.961565 8.307064 7.155848 2.016098 4.653989 0.000000 7.214395 5.302017 2.946803 3.007996 6.984553 3.277512 2.187702 3.598469 4.552375 1.108437 4.983923 5.711415 4.950237 5.856823 4.361066 6.335093 4.602206 7.185036 5.786549 3.127751 4.819320 1.780885 0.000000 7.473505 4.916688 2.784453 2.687689 6.623544 3.425721 2.181943 3.966298 4.574473 1.108090 5.346227 5.809144 4.564007 6.097635 3.983435 5.781486 4.469318 6.663076 5.616865 3.646364 4.699016 1.767040 1.792191 0.000000 2.643854 8.445433 5.829674 7.046312 12.083473 3.467367 4.736112 2.192549 3.926357 5.108476 1.093550 3.449137 9.490313 2.169140 8.243084 10.703058 9.700919 11.900886 11.049486 2.498232 5.019712 4.451894 5.563292 6.006854 0.000000 2.648035 6.280304 4.832985 6.176658 11.107767 3.467541 4.704907 3.925606 2.186608 6.060760 3.448152 1.093727 8.249553 2.173117 6.744832 9.088972 9.036377 10.477969 10.436466 5.019258 2.535032 6.131317 6.683205 6.721160 4.336876 0.000000 8.249970 3.245491 2.111393 1.028318 4.876189 4.045213 2.571189 5.044578 4.801404 2.453399 6.391931 6.194626 2.560866 6.845067 2.102065 3.895136 2.575906 4.836224 3.902371 5.002478 4.503196 3.527693 2.480488 2.110928 7.228998 6.922786 0.000000 10.942756 2.581162 4.997364 4.009339 3.435556 7.320218 6.202530 8.664942 7.268702 6.715948 9.767607 8.538081 2.173682 9.680823 2.685270 1.093918 3.423850 2.191232 3.859899 8.983583 6.366320 7.743648 6.876675 6.222768 10.786212 8.763831 4.424106 0.000000 10.075523 4.061566 3.958330 2.720410 3.418237 5.936183 4.510177 6.850906 6.658514 4.194891 8.198337 8.031837 2.206090 8.685500 2.870488 3.442078 1.096129 3.860877 2.167923 6.690023 6.286737 5.215780 3.707908 3.888389 8.979707 8.714620 2.143363 4.357602 0.000000 13.279748 4.971734 7.059854 5.825900 2.091040 9.422515 8.131959 10.673416 9.580827 8.284427 11.891350 10.907992 3.439243 11.965938 4.690066 2.184520 3.862102 1.095331 3.304211 10.810343 8.756294 9.311823 8.248543 7.646435 12.851972 11.216333 5.864191 2.543261 4.954798 0.000000 12.569296 5.818486 6.365770 5.033497 2.089527 8.404437 6.950137 9.290996 9.111922 6.471328 10.660655 10.498312 3.441607 11.174917 4.768973 3.861559 2.185860 3.305736 1.095831 9.045793 8.667906 7.407099 5.963049 5.958492 11.409286 11.144888 4.448061 4.954807 2.502815 4.173117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3704459 0.1205023 0.1117287</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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7912 LenP2D= 25716.</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= 214 RedAO= T EigKep= 6.22D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31.</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">-878.560653855690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.451116827278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109537028413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.744464919333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293348092056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.811681791503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067216872170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.849130056919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037448265416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.853637860891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004507803971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854068130415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430269524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854135809732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067679317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854148464380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012654648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133246654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015217726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854132279580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000967074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133564274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001284694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133576413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133601702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133603623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133603717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133603748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.854133603728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-878.854133604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.755472325411e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.549062941004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.546040097731e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</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=  23005 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">2.09844763e-01 -1.61412915e+00 1.16171118e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056680737 0.014378976 -0.009988761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019694194 0.060292994 -0.036560219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826377 0.012378217 -0.005566114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609767 0.002858388 -0.001408620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011816494 -0.003311747 0.001402231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012997150 -0.000859733 0.001137940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010335367 0.000844470 -0.000932001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535337 -0.005902354 0.002914345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005611351 0.007291731 0.000331717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001467340 -0.009436516 0.005773732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001835094 -0.004086210 -0.001646058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232102 0.004615385 0.000551501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014660982 0.004457006 -0.002118828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035417029 -0.009604305 0.006250231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015374367 -0.062914208 0.039079317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005717892 0.003797583 0.007581792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004599153 -0.006363407 -0.006524761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149343 0.001973814 0.004777032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823140 -0.003809443 -0.003697251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001013602 -0.003541557 -0.000168438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001475260 -0.000833498 0.000113764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001147116 0.001576664 -0.001693727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004207330 -0.005618222 -0.001916658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006145122 0.001068479 0.002845439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004158347 -0.000284266 -0.001297244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003563005 0.001912521 -0.000193421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004823298 -0.001936676 0.001424499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449530 0.002379200 0.002545878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001722853 -0.001467403 -0.002972061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524450 -0.000463845 -0.000757000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417020 0.000607963 0.000711746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062914208</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013779635</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">-878.875910265600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.875938754865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028489265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005473286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066718421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005246354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005680936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005768862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005788009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005789655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005789910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005789929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876005789907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-878.876005790</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.747121733714e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.526785079921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.535324100026e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</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=  23005 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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-24.280006 -18.755328 -14.081939 -14.050516 -14.017224 -10.024336 -9.999790 -9.972064 -9.956367 -9.955552 -9.953013 -9.943566 -9.937879 -9.933404 -9.932186 -9.930821 -9.928874 -9.926000 -9.922130 -1.108345 -0.981387 -0.935440 -0.882051 -0.816660 -0.792366 -0.759069 -0.713247 -0.709386 -0.699626 -0.683894 -0.626641 -0.594805 -0.582309 -0.575095 -0.561314 -0.547178 -0.508552 -0.490916 -0.473923 -0.455301 -0.446612 -0.439383 -0.426682 -0.424337 -0.418119 -0.407578 -0.403593 -0.397773 -0.396812 -0.394379 -0.380179 -0.370882 -0.366261 -0.348725 -0.345959 -0.340954 -0.337684 -0.319619 -0.310486 -0.275194 -0.260761 -0.257210 -0.248813 -0.245943 -0.223946 -0.217120 -0.207402 -0.110850 -0.081662 -0.069836 -0.057896 -0.020735 -0.001853 0.021640 0.042333 0.070583 0.079995 0.086903 0.093101 0.095585 0.102719 0.114820 0.123557 0.127642 0.135475 0.139032 0.140237 0.144582 0.150981 0.158087 0.168152 0.180815 0.183724 0.186366 0.206055 0.210576 0.222614 0.240096 0.246192 0.249010 0.260264 0.263460 0.266725 0.271335 0.279338 0.284535 0.292823 0.302768 0.308543 0.311311 0.314938 0.321580 0.326306 0.328328 0.335115 0.347587 0.351460 0.358505 0.365656 0.370360 0.373222 0.380930 0.384908 0.391679 0.395527 0.397676 0.408365 0.409206 0.414712 0.421467 0.426373 0.428315 0.439435 0.450703 0.459051 0.480847 0.482278 0.501151 0.516155 0.523550 0.540435 0.561571 0.571108 0.589263 0.596221 0.608783 0.614310 0.619606 0.631153 0.642105 0.650677 0.659550 0.664248 0.682350 0.728483 0.734088 0.752609 0.793745 0.826902 0.830158 0.850169 0.871818 0.885016 0.887614 0.903863 0.913432 0.920327 0.928800 0.936120 0.952651 0.969283 0.985012 1.006693 1.020328 1.032456 1.046867 1.061933 1.072124 1.088057 1.109293 1.130227 1.133010 1.154607 1.189402 1.233761 1.273047 1.281403 1.322398 1.331494 1.374856 1.443898 1.469570 1.506127 1.674509 1.921292 22.268559 22.273777 22.469757 22.490640 22.494332 22.550470 22.555095 22.579783 22.594486 22.645185 22.663968 22.675463 22.697133 22.756805 31.427733 31.489364 31.535406 41.538264 52.982690</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">37.167911 29.117278 22.044924 22.045878 22.046705 15.956696 15.957632 15.955577 15.955559 15.954344 15.955587 15.954126 15.954561 15.953777 15.954760 15.955372 15.954420 15.954288 15.954506 3.671914 2.253364 2.378067 1.830300 1.775963 1.728949 1.750879 1.662515 1.699682 1.678834 1.573381 1.766741 1.612763 1.737190 1.521285 1.582054 1.712586 1.240952 1.747634 1.775426 1.491349 1.531460 1.497267 1.179943 1.447051 1.310928 1.551830 1.209430 1.791642 1.527395 1.364245 1.421600 1.263243 2.036440 1.733292 2.039785 1.533662 1.494186 1.667489 2.188031 1.494759 1.232826 1.690840 1.211008 1.858603 2.314820 1.968682 1.809903 1.769026 1.778174 1.433604 1.395662 1.929359 2.012132 1.445650 2.397423 1.919545 1.306046 1.745834 1.267207 1.843126 1.451126 1.646603 1.433553 1.578963 1.293106 1.365228 1.337790 1.331176 1.559787 1.342362 1.423038 1.217098 1.528426 1.117529 1.723577 1.530297 1.306071 1.427577 1.582087 1.460068 1.634079 1.393737 1.056900 1.520999 1.432055 1.616649 1.424899 1.710794 1.771356 1.567203 1.585893 1.778298 1.722230 1.428458 2.121071 1.521231 1.924899 1.751389 1.859224 1.880048 1.657747 1.840546 1.829970 1.676648 1.786846 1.744747 2.045030 2.224855 2.263118 1.557201 2.474217 1.760978 2.374024 2.393730 2.200769 2.089380 2.153596 2.287980 2.532984 2.826447 2.229851 2.184861 2.791006 2.671840 2.515157 3.023373 2.257685 2.490874 2.175092 2.320792 2.103044 2.028107 2.016949 2.579294 2.088069 2.343694 2.504149 2.445143 2.703912 2.785137 2.694958 2.753362 2.922148 3.261793 2.836244 2.932340 2.792879 2.911961 2.862257 2.981634 2.929710 2.894695 2.948098 2.774322 3.047273 2.686315 2.844920 2.651526 2.682173 3.129511 2.720068 2.956651 2.529872 2.584585 2.710301 3.016809 2.984872 2.892018 3.534630 2.757147 2.929475 3.540941 4.026612 5.123878 6.419072 57.409543 57.413066 57.411962 57.405820 57.405772 57.407440 57.406002 57.394231 57.392564 57.397015 57.389383 57.396892 57.383804 57.381084 80.091615 80.070119 80.048794 105.844817 135.435081</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.747121733714D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4529.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-28T10:55:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13099 0.86132 1.02614 0.91644 1.12690 1.39796 1.39102 0.35945 0.48430 0.50661 1.13255 0.85914 0.97925 0.85547 1.31691 1.04500 1.00544 0.43624 0.22083 0.36344 1.15988 0.83007 0.89829 0.79549 0.82497 1.15711 0.88767 -0.05324 0.21581 0.26638 1.15921 0.83104 0.83265 0.73748 0.91766 0.99895 1.16953 0.11932 0.18394 0.47462 1.15983 0.83029 0.89758 0.74499 1.15123 0.92850 0.82328 0.26534 -0.01994 0.21918 1.17436 0.81391 0.75319 0.46946 0.89386 0.91873 0.78957 -0.12269 -0.25706 0.22289 1.17440 0.81404 0.76648 0.37326 0.90220 0.87044 0.78287 -0.05193 0.07499 0.21411 1.17438 0.81403 0.75124 0.55649 0.91058 0.93979 0.76101 0.03433 0.14663 0.24944 1.17440 0.81401 0.75588 0.56291 0.94220 0.92822 0.73366 0.10296 0.09277 0.21205 1.17415 0.81433 0.72054 0.72158 0.93875 0.88268 0.92312 0.25428 0.16295 0.20696 1.17434 0.81413 0.74947 0.54281 0.93699 0.91093 0.78618 0.13387 0.08686 0.25163 1.17435 0.81412 0.74981 0.55335 0.91124 0.94239 0.77822 0.04093 0.15702 0.25155 1.17440 0.81396 0.76039 0.43578 0.90571 0.89965 0.78788 -0.06943 -0.14083 0.15712 1.17455 0.81398 0.78386 0.32088 0.70294 0.94754 0.82752 0.00049 -0.09498 0.19278 1.17450 0.81405 0.79062 0.22373 0.89408 0.85174 0.75066 0.11046 0.04227 0.16786 1.17439 0.81401 0.75617 0.56405 0.91344 0.92905 0.76955 -0.02968 0.17877 0.21294 1.17437 0.81403 0.75100 0.55578 0.92876 0.89426 0.79617 0.08825 0.08741 0.22182 1.17444 0.81417 0.77037 0.49727 0.94532 0.86415 0.76828 0.16456 0.11963 0.20371 1.17444 0.81417 0.76916 0.49538 0.89235 0.91188 0.77448 0.14142 0.14987 0.20482 0.51734 0.26414 0.50843 0.19282 0.51027 0.23311 0.50375 0.24667 0.50643 0.25988 0.50962 0.23409 0.50907 0.23087 0.49472 0.19361 0.50758 0.21965 0.51436 0.26265 0.51521 0.23583 0.51555 0.23970</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.201137 -0.214252 0.017566 -0.424400 -0.000275 0.343799 0.079157 -0.337912 -0.319075 -0.799346 -0.387219 -0.372981 0.275357 0.330436 0.180036 -0.282681 -0.311844 -0.321909 -0.327959 0.218512 0.298750 0.256619 0.249585 0.233690 0.256286 0.260059 0.311667 0.272775 0.222982 0.248960 0.244751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.81975943e-02 -2.04646616e+00 2.56672278e-01</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">0.2242 -5.2016 0.6524</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2471</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.4350 -100.6357 -111.7721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7865 -0.6685 2.9581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.1541 15.6452 4.5088 -6.7865 -0.6685 2.9581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.4820 -11.3362 -13.4723 16.9610 6.1740 9.0905 -5.3099 4.3280 -3.7430 -16.6027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12494.0376 -993.4447 -180.5946 -600.9696 7.5178 44.8681 0.9762 53.7749 -15.3688 -1671.5065 -1798.3860 -200.2873 95.7298 20.2415 4.0907</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">-878.8760058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.441E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.9840489,11.631849,3.3521999,-5.0455728,-0.4970334,2.199261</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12F1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0881976 -2.0464662 0.2566723</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="6.68522904"
                        y3="0.86120373"
                        z3="-0.22377919">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022998 -0.000011689 0.000005069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009853 -0.000022628 0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005846 -0.000001526 0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015115 0.000007734 0.000004393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020953 -0.000025923 -0.000014150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009397 -0.000012461 -0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018251 -0.000011408 -0.000014254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024796 -0.000001035 0.000008609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014096 0.000015089 0.000003962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010804 0.000046651 0.000011759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006910 0.000004120 0.000002452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001634 -0.000005436 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036288 -0.000011237 0.000006883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024496 -0.000004882 -0.000002899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042297 0.000018131 -0.000019961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000978 0.000000141 -0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000039799 0.000021746 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011028 0.000028962 -0.000002001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000049257 0.000015890 0.000004873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009043 -0.000008228 0.000008114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002735 -0.000005853 -0.000001789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017440 -0.000014781 -0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010425 -0.000011019 0.000004433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000509 -0.000004683 0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001884 -0.000006167 0.000005835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001893 -0.000002492 -0.000003136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000030 0.000002915 0.000002507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000915 0.000004102 -0.000009461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006318 -0.000005926 0.000003341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000275 0.000000269 -0.000002508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002758 0.000001622 -0.000003480</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.67855294"
                        y3="2.06085223"
                        z3="0.03734366"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3574266"
                        y3="0.135492"
                        z3="0.03983102"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.98564935"
                        y3="-0.18666834"
                        z3="0.10379264"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.12381902"
                        y3="-0.46963414"
                        z3="0.02216386"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.67305995"
                        y3="-0.41626971"
                        z3="0.08493317"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.24959661"
                        y3="-0.83456017"
                        z3="0.19213103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.73426522"
                        y3="-1.36044235"
                        z3="0.00701165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.99757315"
                        y3="0.97432769"
                        z3="0.04737567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86676753"
                        y3="-2.28403273"
                        z3="0.45653084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.07856416"
                        y3="-0.94249644"
                        z3="-0.09920993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.33063858"
                        y3="1.40749599"
                        z3="-0.05431687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37820015"
                        y3="0.32710042"
                        z3="0.03054633"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.34679742"
                        y3="0.43485788"
                        z3="-0.12401644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.95441817"
                        y3="0.8325156"
                        z3="0.04726474"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3934473"
                        y3="1.19705661"
                        z3="0.49990015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7703313"
                        y3="-0.94356414"
                        z3="-0.46562828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73475349"
                        y3="0.75920181"
                        z3="0.48284034"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.14037511"
                        y3="-1.29174203"
                        z3="-0.44903304"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.53000419"
                        y3="-2.43541234"
                        z3="0.01091295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17935829"
                        y3="1.69785945"
                        z3="0.09897784"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.72543599"
                        y3="-2.88192603"
                        z3="0.79117507"/>
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                        x3="0.45456755"
                        y3="-2.76848233"
                        z3="-0.45123173"/>
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                        id="a24"
                        x3="0.10418005"
                        y3="-2.35587684"
                        z3="1.25725718"/>
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                        id="a25"
                        x3="5.89920525"
                        y3="-1.66238813"
                        z3="-0.16367492"/>
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                        id="a26"
                        x3="4.58732468"
                        y3="2.47041703"
                        z3="-0.07776765"/>
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                        id="a27"
                        x3="-1.30098343"
                        y3="-1.15647388"
                        z3="0.2360006"/>
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                        id="a28"
                        x3="-4.12197197"
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                        z3="0.85850785"/>
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                        x3="-3.05003231"
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                        z3="-0.90257939"/>
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                        id="a30"
                        x3="-6.54005905"
                        y3="1.40626002"
                        z3="0.84691331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.47460266"
                        y3="-2.26189257"
                        z3="-0.83367045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.1677031999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jan-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12FN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="6.68523"
                        y3="0.8612"
                        z3="-0.22378"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.67855"
                        y3="2.06085"
                        z3="0.03734"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.35743"
                        y3="0.13549"
                        z3="0.03983"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.98565"
                        y3="-0.18667"
                        z3="0.10379"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.12382"
                        y3="-0.46963"
                        z3="0.02216"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.67306"
                        y3="-0.41627"
                        z3="0.08493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2496"
                        y3="-0.83456"
                        z3="0.19213"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.73427"
                        y3="-1.36044"
                        z3="0.00701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.99757"
                        y3="0.97433"
                        z3="0.04738"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86677"
                        y3="-2.28403"
                        z3="0.45653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.07856"
                        y3="-0.9425"
                        z3="-0.09921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.33064"
                        y3="1.4075"
                        z3="-0.05432"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3782"
                        y3="0.3271"
                        z3="0.03055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.3468"
                        y3="0.43486"
                        z3="-0.12402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.95442"
                        y3="0.83252"
                        z3="0.04727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39345"
                        y3="1.19706"
                        z3="0.4999"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.77033"
                        y3="-0.94356"
                        z3="-0.46563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73475"
                        y3="0.7592"
                        z3="0.48284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.14037"
                        y3="-1.29174"
                        z3="-0.44903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5300"
                        y3="-2.43541"
                        z3="0.01091"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17936"
                        y3="1.69786"
                        z3="0.09898"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.72544"
                        y3="-2.88193"
                        z3="0.79118"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.45457"
                        y3="-2.76848"
                        z3="-0.45123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.10418"
                        y3="-2.35588"
                        z3="1.25726"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.89921"
                        y3="-1.66239"
                        z3="-0.16368"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.58732"
                        y3="2.47042"
                        z3="-0.07777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30098"
                        y3="-1.15647"
                        z3="0.2360"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.12197"
                        y3="2.19423"
                        z3="0.85851"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.05003"
                        y3="-1.64481"
                        z3="-0.90258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.54006"
                        y3="1.40626"
                        z3="0.84691"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.4746"
                        y3="-2.26189"
                        z3="-0.83367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12FN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.1677031999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/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-7200.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=000247810-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">000247810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000040 0.000014 0.004245 0.001853</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.785047e-07</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">1237.8728348063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="6.685229"
                                 y3="0.861204"
                                 z3="-0.223779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.678553"
                                 y3="2.060852"
                                 z3="0.037344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.357427"
                                 y3="0.135492"
                                 z3="0.039831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.985649"
                                 y3="-0.186668"
                                 z3="0.103793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.123819"
                                 y3="-0.469634"
                                 z3="0.022164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.67306"
                                 y3="-0.41627"
                                 z3="0.084933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.249597"
                                 y3="-0.83456"
                                 z3="0.192131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.734265"
                                 y3="-1.360442"
                                 z3="0.007012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.997573"
                                 y3="0.974328"
                                 z3="0.047376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.866768"
                                 y3="-2.284033"
                                 z3="0.456531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.078564"
                                 y3="-0.942496"
                                 z3="-0.09921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.330639"
                                 y3="1.407496"
                                 z3="-0.054317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3782"
                                 y3="0.3271"
                                 z3="0.030546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.346797"
                                 y3="0.434858"
                                 z3="-0.124016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.954418"
                                 y3="0.832516"
                                 z3="0.047265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.393447"
                                 y3="1.197057"
                                 z3="0.4999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.770331"
                                 y3="-0.943564"
                                 z3="-0.465628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.734753"
                                 y3="0.759202"
                                 z3="0.48284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.140375"
                                 y3="-1.291742"
                                 z3="-0.449033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.530004"
                                 y3="-2.435412"
                                 z3="0.010913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.179358"
                                 y3="1.697859"
                                 z3="0.098978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.725436"
                                 y3="-2.881926"
                                 z3="0.791175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.454568"
                                 y3="-2.768482"
                                 z3="-0.451232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.10418"
                                 y3="-2.355877"
                                 z3="1.257257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.899205"
                                 y3="-1.662388"
                                 z3="-0.163675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.587325"
                                 y3="2.470417"
                                 z3="-0.077768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.300983"
                                 y3="-1.156474"
                                 z3="0.236001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.121972"
                                 y3="2.194231"
                                 z3="0.858508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.050032"
                                 y3="-1.644807"
                                 z3="-0.902579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.540059"
                                 y3="1.40626"
                                 z3="0.846913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.474603"
                                 y3="-2.261893"
                                 z3="-0.83367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12FN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.1677031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.453413 0.000000 6.374733 2.802183 0.000000 7.749046 2.352845 1.382654 0.000000 12.880347 5.115074 6.509458 5.146603 0.000000 4.221936 5.007488 2.380889 3.665955 8.797265 0.000000 5.709176 4.120853 1.326712 2.328925 7.384397 1.487516 0.000000 3.700968 6.403497 3.693498 4.864638 9.898262 1.422564 2.546448 0.000000 3.699342 4.800707 2.770212 4.149356 9.235012 1.428454 2.519613 2.448570 0.000000 6.649047 5.052960 2.507423 2.820428 7.235263 2.624750 1.522313 3.045920 3.914672 0.000000 2.418724 7.395767 4.844639 6.114505 11.213015 2.469265 3.841552 1.411773 2.833059 4.455086 0.000000 2.423065 6.045301 4.172921 5.552412 10.621919 2.468417 3.818425 2.832120 1.405361 5.087903 2.466550 0.000000 10.080801 2.427909 3.740549 2.448188 2.858895 6.096991 4.774104 7.309960 6.408562 5.001923 8.552518 7.784642 0.000000 1.408234 7.212866 5.001028 6.366951 11.507150 2.813707 4.300979 2.416719 2.416455 5.272576 1.403449 1.408354 8.727031 0.000000 8.643945 1.258972 2.414648 1.407283 4.368081 4.793166 3.614670 6.096868 4.954021 4.223679 7.254995 6.312120 1.510920 7.314042 0.000000 11.107366 2.886304 4.889723 3.699281 2.449546 7.260203 6.005509 8.534837 7.408209 6.307910 9.729112 8.744205 1.416984 9.789922 2.507316 0.000000 10.612936 3.695272 4.296305 2.941358 2.449787 6.488331 5.064011 7.531012 7.053085 4.914257 8.856478 8.445258 1.419346 9.227067 2.591343 2.429563 0.000000 12.440485 4.283167 6.140027 4.857194 1.368807 8.498905 7.169779 9.715020 8.745823 7.269254 10.961860 10.100542 2.438160 11.102893 3.806052 1.411067 2.767301 0.000000 12.022097 4.843621 5.701036 4.334576 1.365668 7.880440 6.438311 8.886615 8.462133 6.155522 10.230888 9.856054 2.440473 10.633323 3.861231 2.766314 1.413692 2.329816 0.000000 4.569267 6.880854 4.083580 5.045453 9.851939 2.194713 2.792100 1.094211 3.451252 2.704499 2.153825 3.925967 7.440104 3.399617 6.384321 8.730121 7.466431 9.811422 8.757568 0.000000 4.594240 3.875441 2.400817 3.683576 8.581764 2.171055 2.699311 3.432113 1.093451 4.207874 3.926340 2.176194 5.724519 3.417246 4.223695 6.604037 6.534118 7.978821 7.925687 4.349245 0.000000 6.296086 6.048674 3.397172 3.884185 8.247505 2.734269 2.185631 2.639170 4.128228 1.098532 3.974625 5.089310 6.076471 4.995286 5.281269 7.359597 5.961565 8.307063 7.155848 2.016098 4.653989 0.000000 7.214395 5.302016 2.946802 3.007996 6.984553 3.277511 2.187702 3.598469 4.552374 1.108437 4.983922 5.711415 4.950237 5.856822 4.361066 6.335093 4.602206 7.185036 5.786549 3.127750 4.819319 1.780885 0.000000 7.473505 4.916688 2.784453 2.687689 6.623544 3.425721 2.181944 3.966298 4.574473 1.108090 5.346227 5.809144 4.564007 6.097635 3.983435 5.781486 4.469317 6.663076 5.616864 3.646364 4.699016 1.767040 1.792191 0.000000 2.643854 8.445433 5.829673 7.046311 12.083472 3.467366 4.736111 2.192549 3.926357 5.108475 1.093550 3.449137 9.490312 2.169140 8.243084 10.703058 9.700918 11.900885 11.049486 2.498231 5.019712 4.451894 5.563291 6.006854 0.000000 2.648035 6.280304 4.832985 6.176658 11.107767 3.467541 4.704907 3.925606 2.186608 6.060760 3.448152 1.093727 8.249553 2.173117 6.744832 9.088972 9.036377 10.477969 10.436466 5.019258 2.535033 6.131317 6.683204 6.721160 4.336875 0.000000 8.249970 3.245491 2.111394 1.028318 4.876189 4.045212 2.571189 5.044577 4.801404 2.453399 6.391930 6.194626 2.560866 6.845066 2.102066 3.895136 2.575906 4.836224 3.902371 5.002478 4.503195 3.527693 2.480488 2.110927 7.228997 6.922786 0.000000 10.942756 2.581162 4.997365 4.009339 3.435555 7.320218 6.202531 8.664941 7.268701 6.715948 9.767607 8.538081 2.173683 9.680823 2.685270 1.093917 3.423849 2.191232 3.859898 8.983582 6.366320 7.743648 6.876675 6.222768 10.786211 8.763832 4.424106 0.000000 10.075523 4.061566 3.958330 2.720410 3.418238 5.936183 4.510177 6.850905 6.658514 4.194891 8.198336 8.031837 2.206090 8.685500 2.870488 3.442078 1.096129 3.860877 2.167924 6.690022 6.286736 5.215780 3.707908 3.888389 8.979707 8.714620 2.143363 4.357602 0.000000 13.279748 4.971733 7.059855 5.825901 2.091039 9.422515 8.131959 10.673416 9.580827 8.284428 11.891350 10.907992 3.439243 11.965938 4.690066 2.184520 3.862102 1.095331 3.304210 10.810343 8.756293 9.311823 8.248543 7.646435 12.851972 11.216334 5.864191 2.543261 4.954798 0.000000 12.569297 5.818487 6.365770 5.033498 2.089528 8.404437 6.950138 9.290996 9.111923 6.471329 10.660655 10.498313 3.441607 11.174917 4.768974 3.861560 2.185861 3.305736 1.095832 9.045793 8.667906 7.407100 5.963050 5.958492 11.409286 11.144889 4.448062 4.954808 2.502816 4.173117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12FN3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-6.625014"
                                 y3="-0.840541"
                                 z3="-0.206483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.736435"
                                 y3="-2.078447"
                                 z3="-0.08839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.291547"
                                 y3="-0.146733"
                                 z3="0.001031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.05351"
                                 y3="0.168312"
                                 z3="0.058451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.19138"
                                 y3="0.434987"
                                 z3="-0.078335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.604192"
                                 y3="0.411753"
                                 z3="0.092677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.17783"
                                 y3="0.821203"
                                 z3="0.195372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.66245"
                                 y3="1.361802"
                                 z3="0.058219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.934772"
                                 y3="-0.975739"
                                 z3="0.014795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.785893"
                                 y3="2.260072"
                                 z3="0.501115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.009642"
                                 y3="0.952376"
                                 z3="-0.044479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.270737"
                                 y3="-1.400564"
                                 z3="-0.084004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.442872"
                                 y3="-0.35158"
                                 z3="-0.061072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.283734"
                                 y3="-0.422492"
                                 z3="-0.109898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.017372"
                                 y3="-0.852072"
                                 z3="-0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.460322"
                                 y3="-1.239802"
                                 z3="0.367533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.833971"
                                 y3="0.932862"
                                 z3="-0.521281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.803075"
                                 y3="-0.806525"
                                 z3="0.347695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.205513"
                                 y3="1.275328"
                                 z3="-0.510707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.453807"
                                 y3="2.435344"
                                 z3="0.09389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.118916"
                                 y3="-1.703531"
                                 z3="0.033033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.637925"
                                 y3="2.850087"
                                 z3="0.86539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.383005"
                                 y3="2.771795"
                                 z3="-0.395798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.013166"
                                 y3="2.303487"
                                 z3="1.29413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.828097"
                                 y3="1.676952"
                                 z3="-0.075658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.531994"
                                 y3="-2.461247"
                                 z3="-0.138173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.37438"
                                 y3="1.132237"
                                 z3="0.217607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.189273"
                                 y3="-2.246937"
                                 z3="0.697483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.111162"
                                 y3="1.650344"
                                 z3="-0.926578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.610201"
                                 y3="-1.46783"
                                 z3="0.680824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.538879"
                                 y3="2.256057"
                                 z3="-0.868318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12FN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.1677031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,12,16,17,18,19,7,6,13,14,15,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31FO1N2NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s7;s8;s9;;s1s11s12;s2s4s13;s13;s13;s5s16;s5s17;s8;s9;s10;s10;s10;s11;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3704460 0.1205023 0.1117287</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= 9591 NPrTT= 49890 LenC2= 7912 LenP2D= 25716.</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= 214 RedAO= T EigKep= 6.22D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31.</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">-878.587992340542</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.376964767773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211027572770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.765996711234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389031943461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.827054751061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061058039827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.868193688018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041138936957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.874933862252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006740174233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.875809073401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000875211149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.875924630489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115557088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.875953075536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028445048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017344768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064269232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876016109811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001234957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017734112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001624301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017731903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017778581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017780940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017781209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017781198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.876017781201</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">-878.876017781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.747121102946e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.526784975195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.535324012313e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   939524096 MDV=   674738662</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738662 LenY=   674692425</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523568 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=269604962.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 9.67D+02 2.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.72D+02 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.43D+00 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.36D-03 4.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.63D-07 6.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.07D-11 3.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.15D-15 4.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 96 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 202.44 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">350.628 -9.474 177.179 4.559 -7.540 79.499</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">608.717 -39.496 405.450 10.952 -20.972 127.274</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">PT1858.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-28T11:03:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-24.28001 -18.75533 -14.08194 -14.05052 -14.01723 -10.02434 -9.99979 -9.97206 -9.95637 -9.95556 -9.95302 -9.94357 -9.93788 -9.93341 -9.93219 -9.93082 -9.92887 -9.92600 -9.92213 -1.10835 -0.98139 -0.93544 -0.88205 -0.81666 -0.79237 -0.75907 -0.71325 -0.70939 -0.69963 -0.68389 -0.62664 -0.59481 -0.58231 -0.57510 -0.56131 -0.54718 -0.50855 -0.49092 -0.47392 -0.45530 -0.44661 -0.43938 -0.42668 -0.42434 -0.41812 -0.40758 -0.40359 -0.39777 -0.39681 -0.39438 -0.38018 -0.37088 -0.36626 -0.34873 -0.34596 -0.34095 -0.33768 -0.31962 -0.31049 -0.27520 -0.26076 -0.25721 -0.24881 -0.24594 -0.22395 -0.21712 -0.20740</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.11085 -0.08166 -0.06984 -0.05790 -0.02074 -0.00185 0.02164 0.04233 0.07058 0.07999 0.08690 0.09310 0.09558 0.10272 0.11482 0.12356 0.12764 0.13547 0.13903 0.14024 0.14458 0.15098 0.15809 0.16815 0.18081 0.18372 0.18636 0.20605 0.21057 0.22261 0.24008 0.24618 0.24900 0.26026 0.26347 0.26673 0.27132 0.27932 0.28453 0.29282 0.30277 0.30854 0.31132 0.31494 0.32159 0.32630 0.32832 0.33511 0.34759 0.35146 0.35849 0.36566 0.37035 0.37321 0.38092 0.38490 0.39168 0.39553 0.39767 0.40837 0.40920 0.41471 0.42147 0.42637 0.42830 0.43943 0.45070 0.45905 0.48085 0.48228 0.50115 0.51615 0.52355 0.54043 0.56157 0.57110 0.58926 0.59622 0.60878 0.61431 0.61961 0.63117 0.64211 0.65068 0.65955 0.66423 0.68235 0.72847 0.73408 0.75260 0.79375 0.82690 0.83016 0.85017 0.87182 0.88502 0.88761 0.90385 0.91343 0.92032 0.92879 0.93613 0.95265 0.96928 0.98502 1.00670 1.02032 1.03244 1.04686 1.06193 1.07212 1.08805 1.10929 1.13023 1.13303 1.15460 1.18940 1.23376 1.27304 1.28141 1.32240 1.33150 1.37485 1.44389 1.46956 1.50612 1.67451 1.92129 22.26856 22.27377 22.46976 22.49064 22.49433 22.55047 22.55510 22.57978 22.59449 22.64518 22.66397 22.67546 22.69713 22.75681 31.42773 31.48936 31.53540 41.53826 52.98269</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.201135 -0.214249 0.017561 -0.424403 -0.000257 0.343763 0.079152 -0.337871 -0.319064 -0.799314 -0.387195 -0.372969 0.275321 0.330417 0.180027 -0.282668 -0.311821 -0.321926 -0.327977 0.218500 0.298745 0.256612 0.249580 0.233686 0.256277 0.260055 0.311669 0.272783 0.222988 0.248962 0.244751</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">F O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.201135 -0.214249 0.017561 -0.112734 -0.000257 0.343763 0.079152 -0.119371 -0.020319 -0.059437 -0.130918 -0.112914 0.275321 0.330417 0.180027 -0.009885 -0.088833 -0.072964 -0.083226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.67384697e-02 2.03751651e+00 3.22924034e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50628484e+02 -9.47362779e+00 1.77179012e+02 4.55870392e+00 -7.53950363e+00 7.94990074e+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">-2.6300 -0.0009 -0.0004 0.0001 4.4909 12.0166 22.7665 34.2369 38.8729</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">22.7402 34.2087 38.8696 50.3007 72.6128 89.4575 113.8353 117.6673 175.3491 223.0958 237.9595 275.0785 322.7851 353.6260 365.0173 371.9594 382.3407 411.5034 423.6345 469.4528 488.6293 513.6499 550.1087 578.2617 614.5620 628.4425 649.3247 659.5124 690.1795 702.5572 725.3479 752.8614 801.0780 811.9370 835.9675 847.6452 881.5182 890.1576 939.5742 956.6787 957.4839 967.5142 987.7309 989.8503 1001.7297 1027.8495 1036.9025 1061.8240 1072.0547 1087.5827 1112.8464 1139.7998 1158.3125 1207.6921 1218.5789 1242.4070 1296.8076 1299.9713 1320.3567 1326.3538 1367.5363 1391.3745 1399.2565 1412.1351 1449.5938 1462.3284 1480.5405 1490.5180 1519.8240 1544.5063 1547.6183 1580.0141 1593.3689 1611.2957 1621.9755 2967.5825 3037.7640 3124.2733 3125.2942 3142.4207 3149.5000 3151.4376 3163.5249 3174.3994 3177.8737 3182.3436 3424.1833</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">6.5410 3.8345 5.4675 3.6684 1.7729 2.7083 4.8323 7.0004 6.8015 6.6594 6.2278 6.4557 3.9194 5.6434 2.5455 5.3809 6.1880 3.0980 5.3403 4.5575 2.6938 4.8073 2.2982 5.5595 1.5309 7.1695 6.5980 6.6079 4.3471 4.6549 3.7816 2.9181 6.5128 1.3191 1.6422 1.4973 3.7953 1.2614 1.3648 2.5733 4.8099 2.0153 1.4455 1.3505 2.8043 1.5860 2.8275 2.0707 3.2769 1.6725 1.4362 2.7841 1.5524 2.0012 1.3368 3.1377 1.2781 6.3511 3.1154 1.6673 4.8345 1.2965 1.8515 3.9010 1.2923 1.6699 1.2483 1.9317 1.5492 6.9007 7.5642 5.6376 7.2970 6.4498 8.5027 1.0417 1.0978 1.0927 1.0875 1.0897 1.0972 1.0878 1.0889 1.0966 1.0961 1.0977 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0020 0.0026 0.0049 0.0055 0.0055 0.0128 0.0369 0.0571 0.1232 0.1953 0.2078 0.2878 0.2406 0.4158 0.1998 0.4386 0.5330 0.3091 0.5647 0.5918 0.3789 0.7473 0.4098 1.0953 0.3407 1.6683 1.6390 1.6934 1.2200 1.3537 1.1723 0.9745 2.4625 0.5123 0.6762 0.6338 1.7377 0.5889 0.7099 1.3876 2.5981 1.1115 0.8309 0.7796 1.6580 0.9872 1.7911 1.3755 2.2189 1.1656 1.0480 2.1311 1.2271 1.7197 1.1696 2.8536 1.2664 6.3236 3.1999 1.7282 5.3270 1.4787 2.1358 4.5833 1.6000 2.1039 1.6122 2.5286 2.1083 9.6990 10.6743 8.2921 10.9151 9.8661 13.1794 5.4050 5.9688 6.2841 6.2583 6.3399 6.4126 6.3655 6.4207 6.5108 6.5221 6.5498 7.4237</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0122 0.0431 1.2014 1.0726 2.8312 2.0458 1.0278 3.8689 8.3064 1.8131 9.1636 4.0924 1.2408 5.2871 0.3990 6.3203 1.6464 1.7630 8.4517 3.2121 0.4809 6.1134 43.6772 14.0890 49.4753 0.5257 13.0798 1.8253 34.0279 35.9368 1.6838 10.7341 16.5025 16.3875 32.6089 74.0381 16.8567 4.0330 0.2694 18.3499 6.1489 8.6928 1.4532 1.8161 8.1058 4.8011 3.7068 10.6190 4.3750 20.1868 35.9549 118.7028 60.5366 43.8353 22.9599 216.0051 2.4768 0.3204 59.1845 20.5553 0.0770 23.9713 14.0519 14.2915 159.4574 12.5406 142.8018 164.8609 40.5591 15.2282 22.1336 12.6446 12.6611 66.4258 172.3472 11.9116 14.4237 14.4828 8.4143 29.4189 14.6567 11.7048 0.4734 5.9799 5.3572 6.3616 11.7036</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.01 -0.03 0.23 0.00 0.01 -0.24 0.00 0.00 -0.13 0.00 0.01 -0.13 0.01 -0.01 0.23 0.00 0.01 -0.07 0.00 0.01 -0.15 -0.01 0.00 -0.07 0.00 0.00 0.01 0.03 0.02 -0.22 -0.01 -0.01 0.03 0.00 -0.01 0.11 0.00 0.00 -0.03 -0.01 -0.02 0.12 0.00 0.01 -0.15 -0.03 -0.04 -0.04 0.04 0.04 0.12 -0.03 -0.05 0.09 0.04 0.04 0.25 -0.02 0.00 -0.13 0.00 0.01 0.01 0.01 0.11 -0.40 0.19 -0.08 -0.21 -0.08 0.05 -0.11 -0.02 -0.02 0.04 0.00 -0.01 0.18 -0.01 0.00 -0.09 -0.06 -0.07 -0.16 0.07 0.09 0.14 -0.05 -0.08 0.08 0.07 0.07 0.37 0.00 0.01 0.06 0.00 -0.02 -0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.06 -0.02 0.03 0.06 0.00 0.01 -0.03 0.01 0.00 -0.04 -0.01 0.00 0.16 0.01 0.01 -0.19 0.04 -0.01 -0.03 -0.01 0.00 0.19 0.01 0.01 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.03 -0.01 0.05 0.16 0.00 -0.06 -0.14 -0.02 0.07 0.18 0.00 -0.04 -0.10 -0.02 0.00 0.29 0.02 0.02 -0.33 0.04 0.02 -0.08 0.10 -0.04 -0.01 0.00 -0.04 0.01 -0.02 0.00 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